147
Coordinates from ORCA-job /scratch/magstr/orcajob__5658528-8hxt/orca E -6408.489823088145
  N      -3.537646     -3.370520      2.187144
  C      -4.070455     -4.113051      1.073984
  C      -3.581458     -5.557639      1.170992
  N      -3.852185     -6.071169      2.513239
  C      -5.115326     -6.798249      2.575371
  C      -5.702052     -6.626536      3.983076
  N      -5.849049     -5.217388      4.258857
  Mo     -4.027274     -4.376693      3.893877
  N      -2.268489     -5.125330      4.599320
  C      -1.685136     -5.956788      3.569268
  C      -2.743857     -6.895244      2.985536
  H      -0.839625     -6.555604      3.923026
  H      -1.311008     -5.312643      2.758928
  H      -3.105408     -7.549530      3.780996
  H      -2.337600     -7.521260      2.176553
  H      -6.640107     -7.190003      4.037224
  H      -5.016354     -7.085162      4.714921
  H      -5.815258     -6.347699      1.867365
  H      -4.981400     -7.858973      2.312357
  H      -3.768999     -3.723332      0.095926
  H      -5.179046     -4.103253      1.074465
  H      -2.501696     -5.545849      1.010852
  H      -4.041601     -6.191451      0.400256
  C      -3.683590      4.359358      0.425741
  C      -3.962310      2.863243      0.507353
  C      -5.126089      2.549718      1.443453
  C      -5.390460      1.046898      1.548450
  N      -4.226099      0.282182      1.965205
  C      -3.887248      0.481818      3.356222
  C      -2.508464     -0.102268      3.637399
  C      -2.332995     -1.550378      3.169516
  C      -3.129632     -1.993991      1.926083
  C      -2.245991     -1.878399      0.648099
  C      -1.078471     -2.889668      0.617522
  C       0.174525     -2.093747      0.231261
  C      -0.377405     -0.848041     -0.457633
  C      -1.593104     -0.512722      0.401422
  C      -4.406126     -1.134341      1.730310
  C     -10.143268      0.912849      5.712054
  C     -10.046065      0.788534      4.195114
  C      -9.857300     -0.651294      3.710530
  C      -8.451407     -1.185751      3.985048
  N      -8.348818     -2.614841      3.757505
  C      -8.533153     -2.969267      2.359327
  C      -8.082185     -4.409608      2.117629
  C      -8.232035     -5.203599      3.407435
  C      -7.192766     -4.716317      4.455374
  C      -7.784286     -4.994703      5.879060
  C      -6.788621     -4.746122      7.025542
  C      -7.163966     -5.720707      8.157183
  C      -8.450699     -6.403104      7.688034
  C      -8.303088     -6.407657      6.169910
  C      -7.122315     -3.176980      4.284773
  C      -2.421957     -1.335335     11.038255
  C      -3.169711     -2.621463     11.374242
  C      -2.674169     -3.837404     10.587222
  C      -3.109939     -3.807429      9.121087
  N      -2.399114     -4.786681      8.314558
  C      -2.822705     -6.146078      8.578507
  C      -1.918285     -7.110521      7.825584
  C      -2.017565     -6.844165      6.331447
  C      -1.726916     -5.372993      5.931243
  C      -0.193688     -5.063414      5.965980
  C       0.169155     -3.852505      5.085836
  C       1.359857     -3.193545      5.773253
  C       1.014673     -3.337835      7.249848
  C       0.420106     -4.745623      7.350832
  C      -2.505537     -4.471105      6.898567
  H      -2.853213      4.556064     -0.248640
  H      -3.429679      4.755275      1.406993
  H      -4.558167      4.892920      0.058001
  H      -3.076844      2.339119      0.867949
  H      -4.192495      2.480455     -0.489520
  H      -4.920713      2.969369      2.429913
  H      -6.037676      3.024896      1.072217
  H      -6.247270      0.874625      2.229568
  H      -5.679856      0.681176      0.558802
  H      -4.658391      0.024830      4.014694
  H      -3.866349      1.551053      3.573170
  H      -2.302483     -0.037941      4.709132
  H      -1.784716      0.542178      3.136432
  H      -2.637000     -2.263871      3.942804
  H      -1.273209     -1.725245      2.984519
  H      -2.887419     -2.062081     -0.220320
  H      -1.274157     -3.665448     -0.124849
  H      -0.969206     -3.381418      1.584360
  H       0.728249     -1.800498      1.125042
  H       0.845271     -2.666284     -0.409389
  H       0.345769     -0.033626     -0.499169
  H      -0.686315     -1.088298     -1.477227
  H      -1.250553     -0.068935      1.330325
  H      -2.281394      0.180662     -0.076624
  H      -5.182546     -1.545633      2.411045
  H      -4.765147     -1.275385      0.706677
  H     -10.958533      0.299975      6.090330
  H      -9.222627      0.594902      6.194808
  H     -10.331672      1.946964      5.992398
  H     -10.965463      1.181600      3.755148
  H      -9.218616      1.402019      3.829511
  H     -10.051641     -0.685063      2.637134
  H     -10.578237     -1.304780      4.204943
  H      -7.721727     -0.624520      3.366880
  H      -8.207081     -1.007588      5.035175
  H      -9.597682     -2.871403      2.128322
  H      -7.974699     -2.281300      1.696213
  H      -8.672742     -4.853987      1.313887
  H      -7.032844     -4.425072      1.813973
  H      -8.131497     -6.268866      3.207180
  H      -9.232316     -5.029521      3.805707
  H      -8.632597     -4.308391      5.985278
  H      -5.777177     -4.946456      6.656585
  H      -6.832824     -3.712450      7.373481
  H      -7.300403     -5.208234      9.109574
  H      -6.378851     -6.466820      8.290861
  H      -9.320321     -5.807833      7.972944
  H      -8.567515     -7.403508      8.104159
  H      -9.238352     -6.628740      5.657920
  H      -7.562072     -7.155162      5.890087
  H      -6.952102     -2.717499      5.258358
  H      -6.245045     -2.970669      3.637280
  H      -2.571728     -1.049143     10.000307
  H      -2.774882     -0.520826     11.667295
  H      -1.355039     -1.463165     11.207630
  H      -4.238121     -2.484312     11.189176
  H      -3.044259     -2.826190     12.439981
  H      -1.584195     -3.878993     10.622557
  H      -3.060440     -4.738929     11.065523
  H      -2.872789     -2.822971      8.712075
  H      -4.204759     -3.946802      9.053656
  H      -3.873548     -6.302272      8.265869
  H      -2.753931     -6.334619      9.651146
  H      -0.891376     -6.986354      8.166332
  H      -2.225802     -8.138132      8.035977
  H      -3.046470     -7.051196      6.017048
  H      -1.355827     -7.525835      5.794015
  H       0.320642     -5.943940      5.567769
  H      -0.675564     -3.163877      5.051003
  H       0.396971     -4.146936      4.062750
  H       2.275681     -3.744410      5.548535
  H       1.497218     -2.156626      5.466251
  H       0.266041     -2.593509      7.525911
  H       1.879051     -3.208762      7.901201
  H       1.213609     -5.462839      7.569712
  H      -0.322522     -4.797294      8.140514
  H      -3.556478     -4.530665      6.558209
  H      -2.140554     -3.450515      6.766321
  N      -4.197768     -2.707546      5.206043
147
Coordinates from ORCA-job /scratch/magstr/orcajob__5658528-8hxt/orca E -6408.539584499355
  N      -3.505628     -3.345547      2.229614
  C      -4.027648     -4.079249      1.087077
  C      -3.538869     -5.523303      1.163033
  N      -3.828062     -6.060760      2.503348
  C      -5.104210     -6.787000      2.543824
  C      -5.700314     -6.623696      3.945482
  N      -5.839523     -5.206178      4.236846
  Mo     -4.016525     -4.361900      3.920795
  N      -2.280003     -5.140467      4.635554
  C      -1.673528     -5.968694      3.598903
  C      -2.719476     -6.898799      2.987728
  H      -0.836778     -6.575637      3.968161
  H      -1.271490     -5.321920      2.799956
  H      -3.095490     -7.565705      3.770680
  H      -2.302251     -7.515315      2.173429
  H      -6.644842     -7.180872      3.982722
  H      -5.029466     -7.102271      4.680933
  H      -5.796213     -6.322869      1.831879
  H      -4.970529     -7.847218      2.268207
  H      -3.705339     -3.669872      0.120181
  H      -5.135856     -4.065701      1.059202
  H      -2.453974     -5.511863      1.014728
  H      -3.991598     -6.148824      0.377896
  C      -3.830322      4.377876      0.225537
  C      -4.056666      2.873206      0.366524
  C      -5.193143      2.545609      1.335772
  C      -5.416589      1.038971      1.502138
  N      -4.227032      0.312691      1.930051
  C      -3.863877      0.571614      3.312007
  C      -2.468096      0.024013      3.585630
  C      -2.279657     -1.439903      3.173736
  C      -3.092768     -1.953591      1.955679
  C      -2.217904     -1.891861      0.664600
  C      -1.052619     -2.916641      0.660570
  C       0.206826     -2.144253      0.230923
  C      -0.343541     -0.916917     -0.500017
  C      -1.552516     -0.538330      0.358248
  C      -4.384958     -1.117226      1.743101
  C     -10.144997      0.930635      5.791168
  C     -10.054961      0.828344      4.268105
  C      -9.871130     -0.605868      3.757180
  C      -8.465037     -1.150376      4.021261
  N      -8.353821     -2.579679      3.770336
  C      -8.535327     -2.914456      2.359629
  C      -8.071516     -4.351010      2.092804
  C      -8.216335     -5.169322      3.371415
  C      -7.188553     -4.692498      4.437371
  C      -7.779893     -4.992886      5.856832
  C      -6.790539     -4.754849      7.019256
  C      -7.175871     -5.750031      8.138014
  C      -8.460469     -6.432272      7.645493
  C      -8.303236     -6.413677      6.124587
  C      -7.119812     -3.142342      4.290664
  C      -2.417027     -1.395865     11.110938
  C      -3.175965     -2.679097     11.452320
  C      -2.681815     -3.901530     10.670362
  C      -3.113663     -3.869294      9.201580
  N      -2.407083     -4.846389      8.381926
  C      -2.822993     -6.215264      8.633017
  C      -1.919287     -7.167497      7.859475
  C      -2.027360     -6.880676      6.365553
  C      -1.740702     -5.401894      5.980792
  C      -0.202595     -5.082318      5.986210
  C       0.122977     -3.846928      5.115305
  C       1.334478     -3.187292      5.773548
  C       1.045497     -3.365113      7.263043
  C       0.466670     -4.784917      7.358783
  C      -2.522585     -4.510349      6.967209
  H      -3.015901      4.584248     -0.475907
  H      -3.570316      4.821447      1.192318
  H      -4.734488      4.873592     -0.143973
  H      -3.141975      2.390009      0.726849
  H      -4.288403      2.442053     -0.616691
  H      -4.983647      3.008092      2.308540
  H      -6.130860      2.984992      0.969991
  H      -6.261230      0.870989      2.205692
  H      -5.716963      0.625852      0.529290
  H      -4.611641      0.123217      4.005480
  H      -3.860678      1.652779      3.490885
  H      -2.242508      0.131508      4.654526
  H      -1.760617      0.663897      3.044791
  H      -2.555454     -2.104696      3.995620
  H      -1.213883     -1.611964      2.979866
  H      -2.871488     -2.104904     -0.193497
  H      -1.263101     -3.722799     -0.052364
  H      -0.936274     -3.377589      1.646945
  H       0.772907     -1.820169      1.113036
  H       0.874512     -2.748107     -0.393147
  H       0.388615     -0.106097     -0.581313
  H      -0.665230     -1.193221     -1.512829
  H      -1.196166     -0.060399      1.273123
  H      -2.240907      0.150542     -0.137373
  H      -5.151749     -1.523346      2.439909
  H      -4.749500     -1.297292      0.722235
  H     -10.965844      0.311806      6.167949
  H      -9.218844      0.599636      6.270096
  H     -10.328621      1.966149      6.093954
  H     -10.977793      1.234690      3.834807
  H      -9.225585      1.450417      3.904512
  H     -10.070677     -0.622295      2.678787
  H     -10.598468     -1.269359      4.242752
  H      -7.734494     -0.575717      3.411067
  H      -8.212987     -0.987081      5.076479
  H      -9.603358     -2.818535      2.123396
  H      -7.979428     -2.207802      1.707140
  H      -8.658120     -4.788140      1.276533
  H      -7.018515     -4.354417      1.785269
  H      -8.108357     -6.236928      3.158013
  H      -9.222464     -5.014612      3.773970
  H      -8.634292     -4.307462      5.963926
  H      -5.772398     -4.944446      6.658259
  H      -6.834810     -3.721110      7.378185
  H      -7.321243     -5.251239      9.102042
  H      -6.386355     -6.499297      8.270880
  H      -9.338239     -5.839516      7.932554
  H      -8.583908     -7.442846      8.050123
  H      -9.239899     -6.630414      5.600833
  H      -7.557633     -7.162984      5.836264
  H      -6.940508     -2.693860      5.271727
  H      -6.247588     -2.911915      3.645195
  H      -2.557058     -1.112589     10.063182
  H      -2.768078     -0.567369     11.734000
  H      -1.344810     -1.528062     11.288709
  H      -4.248374     -2.537108     11.261088
  H      -3.060748     -2.880407     12.525039
  H      -1.586013     -3.946586     10.709580
  H      -3.070683     -4.807077     11.151637
  H      -2.874840     -2.880619      8.791588
  H      -4.213544     -4.000300      9.131239
  H      -3.880155     -6.373289      8.324320
  H      -2.749467     -6.418452      9.707115
  H      -0.885641     -7.046005      8.199414
  H      -2.222116     -8.203702      8.057524
  H      -3.060404     -7.088620      6.050583
  H      -1.365168     -7.556187      5.809749
  H       0.304680     -5.953695      5.548689
  H      -0.732068     -3.162142      5.124553
  H       0.311402     -4.117805      4.071598
  H       2.251853     -3.727229      5.503814
  H       1.454582     -2.138667      5.478882
  H       0.294641     -2.630631      7.584377
  H       1.934043     -3.235288      7.890530
  H       1.277837     -5.502778      7.531817
  H      -0.242943     -4.863710      8.182239
  H      -3.578942     -4.564482      6.640964
  H      -2.178907     -3.477101      6.841360
  N      -4.205516     -2.801808      5.182606
147
Coordinates from ORCA-job /scratch/magstr/orcajob__5658528-8hxt/orca E -6408.578921992359
  N      -3.497365     -3.354769      2.232927
  C      -4.013250     -4.093677      1.071709
  C      -3.526958     -5.539144      1.144164
  N      -3.826311     -6.081102      2.490629
  C      -5.114654     -6.801764      2.530661
  C      -5.708806     -6.626119      3.931010
  N      -5.835122     -5.198050      4.222916
  Mo     -4.012453     -4.354842      3.928296
  N      -2.290931     -5.161689      4.640384
  C      -1.676288     -6.007523      3.605194
  C      -2.720409     -6.931915      2.988395
  H      -0.848905     -6.620290      3.989690
  H      -1.252272     -5.371496      2.806923
  H      -3.109709     -7.596681      3.769593
  H      -2.302986     -7.552245      2.174993
  H      -6.660269     -7.173334      3.966360
  H      -5.048590     -7.114782      4.670801
  H      -5.802057     -6.332315      1.814805
  H      -4.986416     -7.864542      2.256507
  H      -3.679124     -3.679663      0.110143
  H      -5.120444     -4.075581      1.026516
  H      -2.439131     -5.534254      1.002479
  H      -3.978433     -6.165382      0.356879
  C      -3.877557      4.392816      0.204194
  C      -4.083165      2.883632      0.349483
  C      -5.214373      2.536499      1.320198
  C      -5.424312      1.028002      1.492577
  N      -4.227871      0.311053      1.924856
  C      -3.866095      0.578168      3.310510
  C      -2.467020      0.039999      3.587076
  C      -2.273395     -1.425338      3.181612
  C      -3.079995     -1.949593      1.959735
  C      -2.191813     -1.887563      0.674953
  C      -1.016761     -2.907972      0.679994
  C       0.243580     -2.127172      0.256073
  C      -0.309221     -0.901567     -0.480456
  C      -1.528592     -0.528494      0.369791
  C      -4.377999     -1.122491      1.741900
  C     -10.181093      0.934511      5.804024
  C     -10.094486      0.836671      4.278311
  C      -9.906769     -0.595795      3.759921
  C      -8.498486     -1.137532      4.021499
  N      -8.373550     -2.567455      3.765292
  C      -8.549993     -2.898320      2.348226
  C      -8.069868     -4.331078      2.074832
  C      -8.208804     -5.155355      3.351545
  C      -7.190858     -4.674807      4.425397
  C      -7.777784     -4.979493      5.844776
  C      -6.790440     -4.737798      7.013170
  C      -7.177887     -5.738078      8.131986
  C      -8.460736     -6.426022      7.632538
  C      -8.301000     -6.403937      6.109699
  C      -7.130557     -3.118847      4.284279
  C      -2.381409     -1.383917     11.119609
  C      -3.145478     -2.664214     11.471101
  C      -2.656389     -3.896192     10.697473
  C      -3.088899     -3.872527      9.228239
  N      -2.393227     -4.858279      8.405299
  C      -2.814341     -6.226790      8.663241
  C      -1.923200     -7.185008      7.882062
  C      -2.041233     -6.898713      6.386443
  C      -1.747924     -5.421965      5.997212
  C      -0.207406     -5.104444      5.984948
  C       0.107202     -3.865817      5.108383
  C       1.328799     -3.203394      5.749024
  C       1.062213     -3.383051      7.245287
  C       0.485534     -4.806348      7.350867
  C      -2.521106     -4.521659      6.988646
  H      -3.064972      4.613871     -0.501031
  H      -3.621727      4.845236      1.172642
  H      -4.791776      4.879084     -0.165253
  H      -3.157945      2.412400      0.708934
  H      -4.306470      2.442990     -0.635575
  H      -5.009988      3.004806      2.295456
  H      -6.161138      2.967627      0.958143
  H      -6.269749      0.854601      2.197272
  H      -5.723333      0.605754      0.520051
  H      -4.610369      0.125809      4.006678
  H      -3.871806      1.662503      3.486515
  H      -2.242425      0.149712      4.658782
  H      -1.758666      0.683942      3.045461
  H      -2.551379     -2.074563      4.016425
  H      -1.202833     -1.602313      2.997022
  H      -2.837712     -2.103630     -0.190467
  H      -1.218816     -3.719013     -0.034392
  H      -0.903576     -3.370475      1.669091
  H       0.802566     -1.796324      1.144056
  H       0.924665     -2.728991     -0.360882
  H       0.420545     -0.084026     -0.559458
  H      -0.623036     -1.180625     -1.498813
  H      -1.180950     -0.046229      1.291000
  H      -2.217962      0.162477     -0.128711
  H      -5.144010     -1.532408      2.438341
  H      -4.740406     -1.308142      0.718308
  H     -11.002330      0.310724      6.183908
  H      -9.250663      0.603112      6.283648
  H     -10.366735      1.971245      6.115123
  H     -11.020867      1.244404      3.846230
  H      -9.267503      1.466260      3.911902
  H     -10.109332     -0.609213      2.678729
  H     -10.635535     -1.265894      4.242975
  H      -7.770120     -0.554511      3.413308
  H      -8.241808     -0.975721      5.078487
  H      -9.620163     -2.810451      2.107034
  H      -7.999175     -2.180295      1.699685
  H      -8.650854     -4.771701      1.253095
  H      -7.014577     -4.323645      1.765316
  H      -8.092337     -6.225459      3.139249
  H      -9.219203     -5.014818      3.755809
  H      -8.637056     -4.295357      5.948889
  H      -5.768517     -4.921190      6.657034
  H      -6.834409     -3.701162      7.370293
  H      -7.327566     -5.241402      9.099782
  H      -6.383742     -6.486462      8.268639
  H      -9.343742     -5.833876      7.918097
  H      -8.587050     -7.439443      8.038243
  H      -9.239164     -6.623650      5.582749
  H      -7.552560     -7.155473      5.819760
  H      -6.946100     -2.670663      5.266782
  H      -6.265214     -2.869050      3.638165
  H      -2.519431     -1.105183     10.066167
  H      -2.728173     -0.544304     11.736898
  H      -1.305229     -1.517488     11.298282
  H      -4.220794     -2.519423     11.278941
  H      -3.035434     -2.857816     12.548776
  H      -1.557081     -3.946054     10.736636
  H      -3.045689     -4.801141     11.187088
  H      -2.846059     -2.885839      8.808781
  H      -4.192936     -3.992231      9.159967
  H      -3.878130     -6.380326      8.363219
  H      -2.735585     -6.429106      9.739827
  H      -0.883017     -7.070056      8.215677
  H      -2.229603     -8.222340      8.083351
  H      -3.079347     -7.102490      6.076568
  H      -1.386529     -7.579814      5.822120
  H       0.292667     -5.978618      5.538819
  H      -0.749622     -3.178591      5.130905
  H       0.276182     -4.135121      4.057845
  H       2.246441     -3.742961      5.464936
  H       1.444041     -2.151660      5.450255
  H       0.311731     -2.648067      7.578796
  H       1.959893     -3.247877      7.864171
  H       1.301386     -5.526448      7.511158
  H      -0.211360     -4.889015      8.189203
  H      -3.583069     -4.568632      6.677891
  H      -2.188225     -3.483387      6.854024
  N      -4.190034     -2.899028      5.101132
147
Coordinates from ORCA-job /scratch/magstr/orcajob__5658528-8hxt/orca E -6408.604865030184
  N      -3.494051     -3.363356      2.238245
  C      -4.000371     -4.101358      1.066638
  C      -3.511301     -5.544572      1.126680
  N      -3.817010     -6.098321      2.467445
  C      -5.109355     -6.813888      2.502813
  C      -5.701511     -6.636410      3.900628
  N      -5.821137     -5.206014      4.200377
  Mo     -4.006837     -4.354042      3.930092
  N      -2.302023     -5.178299      4.639822
  C      -1.680731     -6.027175      3.606671
  C      -2.714732     -6.949285      2.976968
  H      -0.859562     -6.640914      4.003591
  H      -1.240718     -5.391849      2.815861
  H      -3.115188     -7.617961      3.750382
  H      -2.289055     -7.566486      2.164396
  H      -6.657260     -7.176565      3.932668
  H      -5.050012     -7.134001      4.642295
  H      -5.792530     -6.337650      1.786029
  H      -4.984322     -7.876794      2.225034
  H      -3.658366     -3.675416      0.112643
  H      -5.106358     -4.082323      1.011818
  H      -2.421615     -5.541688      0.991174
  H      -3.959514     -6.166685      0.333238
  C      -3.905723      4.389594      0.176982
  C      -4.100270      2.879423      0.328648
  C      -5.228213      2.524166      1.300197
  C      -5.433069      1.016414      1.479348
  N      -4.234154      0.304873      1.917099
  C      -3.875761      0.580488      3.304560
  C      -2.475285      0.049483      3.585989
  C      -2.277499     -1.418399      3.189048
  C      -3.078527     -1.950220      1.967038
  C      -2.186273     -1.896293      0.685195
  C      -1.007657     -2.915934      0.699165
  C       0.252329     -2.135056      0.267710
  C      -0.302644     -0.915468     -0.478997
  C      -1.523839     -0.537345      0.367761
  C      -4.379646     -1.131616      1.741395
  C     -10.135444      0.927240      5.885086
  C     -10.059251      0.848711      4.357187
  C      -9.882290     -0.577390      3.817052
  C      -8.476591     -1.130655      4.065672
  N      -8.354150     -2.557574      3.788214
  C      -8.534107     -2.866550      2.364376
  C      -8.054163     -4.296102      2.067832
  C      -8.191359     -5.139857      3.331889
  C      -7.177101     -4.673704      4.413792
  C      -7.763159     -4.989439      5.829501
  C      -6.780584     -4.757910      7.005953
  C      -7.178966     -5.765762      8.116842
  C      -8.461591     -6.447474      7.604802
  C      -8.295043     -6.414358      6.082148
  C      -7.106691     -3.115945      4.293881
  C      -2.419836     -1.344230     11.087142
  C      -3.179542     -2.625148     11.448559
  C      -2.681074     -3.864069     10.691181
  C      -3.105721     -3.857566      9.220068
  N      -2.406247     -4.848195      8.404808
  C      -2.821345     -6.217269      8.674910
  C      -1.930798     -7.179325      7.898320
  C      -2.051936     -6.902580      6.400349
  C      -1.759782     -5.428996      6.004709
  C      -0.219274     -5.107772      5.989018
  C       0.091303     -3.866199      5.112614
  C       1.314694     -3.201466      5.749258
  C       1.054993     -3.384602      7.247535
  C       0.482485     -4.810747      7.353834
  C      -2.538896     -4.521276      6.984713
  H      -3.094809      4.617788     -0.530475
  H      -3.652289      4.849865      1.144517
  H      -4.824612      4.870700     -0.193232
  H      -3.169457      2.415096      0.687848
  H      -4.317677      2.430417     -0.655956
  H      -5.027052      2.997816      2.275710
  H      -6.179413      2.951567      0.940444
  H      -6.279983      0.843180      2.183119
  H      -5.730613      0.586096      0.508444
  H      -4.618687      0.126682      4.001759
  H      -3.888961      1.666660      3.475658
  H      -2.253017      0.162818      4.658979
  H      -1.765844      0.695021      3.044738
  H      -2.557412     -2.053774      4.034292
  H      -1.204863     -1.600384      3.012046
  H      -2.830102     -2.119942     -0.180994
  H      -1.208738     -3.734637     -0.008750
  H      -0.893585     -3.372790      1.692278
  H       0.810536     -1.793293      1.153797
  H       0.938943     -2.740865     -0.341497
  H       0.426050     -0.095970     -0.566450
  H      -0.616086     -1.202964     -1.496922
  H      -1.177608     -0.046374      1.287220
  H      -2.214267      0.152834     -0.133495
  H      -5.146159     -1.541132      2.437598
  H      -4.738898     -1.323973      0.716617
  H     -10.959358      0.303172      6.264164
  H      -9.203718      0.582897      6.357198
  H     -10.312235      1.961540      6.214827
  H     -10.985796      1.269746      3.934817
  H      -9.231604      1.480979      3.992014
  H     -10.091390     -0.575388      2.735519
  H     -10.615479     -1.250950      4.292742
  H      -7.747403     -0.540532      3.464201
  H      -8.211598     -0.984998      5.124205
  H      -9.604912     -2.772578      2.123815
  H      -7.983582     -2.136994      1.726726
  H      -8.635343     -4.724434      1.238314
  H      -6.998743     -4.284851      1.754416
  H      -8.074900     -6.208535      3.107306
  H      -9.203161     -5.010563      3.740324
  H      -8.622487     -4.303304      5.934958
  H      -5.755553     -4.939213      6.656193
  H      -6.819898     -3.721437      7.367265
  H      -7.331533     -5.276349      9.089332
  H      -6.387483     -6.518452      8.254233
  H      -9.345483     -5.853251      7.889778
  H      -8.597049     -7.463542      8.004730
  H      -9.232926     -6.627564      5.549041
  H      -7.549065     -7.169503      5.789052
  H      -6.909058     -2.680835      5.280751
  H      -6.246314     -2.853448      3.646348
  H      -2.551288     -1.076163     10.028243
  H      -2.773012     -0.496016     11.691885
  H      -1.341974     -1.468869     11.273721
  H      -4.256170     -2.487513     11.249287
  H      -3.078703     -2.805957     12.530639
  H      -1.579999     -3.909329     10.737016
  H      -3.065897     -4.768151     11.189284
  H      -2.866239     -2.873351      8.789549
  H      -4.210985     -3.978032      9.147639
  H      -3.886551     -6.376886      8.378610
  H      -2.742165     -6.410336      9.754326
  H      -0.888729     -7.061807      8.230745
  H      -2.234359     -8.217381      8.106427
  H      -3.090970     -7.109954      6.091837
  H      -1.397824     -7.586354      5.835836
  H       0.279888     -5.981801      5.539395
  H      -0.766656     -3.178333      5.140124
  H       0.252117     -4.132797      4.059007
  H       2.234394     -3.738567      5.460621
  H       1.428050     -2.148262      5.449890
  H       0.301846     -2.651888      7.585663
  H       1.953666     -3.244381      7.866319
  H       1.302143     -5.530123      7.507306
  H      -0.208477     -4.900038      8.198366
  H      -3.602971     -4.572812      6.678526
  H      -2.221668     -3.478520      6.838328
  N      -4.182776     -3.014745      5.015726
147
Coordinates from ORCA-job /scratch/magstr/orcajob__5658528-8hxt/orca E -6408.613695927440
  N      -3.457188     -3.393483      2.224627
  C      -3.931782     -4.131434      1.036189
  C      -3.455515     -5.577441      1.093123
  N      -3.804919     -6.143765      2.415009
  C      -5.112916     -6.832079      2.420099
  C      -5.730432     -6.645401      3.804781
  N      -5.828891     -5.212613      4.115369
  Mo     -4.006683     -4.363340      3.912055
  N      -2.342232     -5.237242      4.647363
  C      -1.706719     -6.093772      3.627988
  C      -2.726629     -7.002545      2.957781
  H      -0.908615     -6.718075      4.054902
  H      -1.225708     -5.462611      2.857673
  H      -3.160474     -7.674568      3.710563
  H      -2.277540     -7.618688      2.155914
  H      -6.699259     -7.163234      3.815996
  H      -5.111030     -7.162480      4.560456
  H      -5.768129     -6.338671      1.688327
  H      -5.004871     -7.897202      2.140623
  H      -3.557665     -3.697320      0.098714
  H      -5.035012     -4.101932      0.948288
  H      -2.361875     -5.586778      0.989806
  H      -3.885536     -6.187097      0.278960
  C      -3.985870      4.346387      0.103061
  C      -4.145266      2.834118      0.264918
  C      -5.272922      2.456722      1.227202
  C      -5.450794      0.947454      1.412259
  N      -4.244862      0.261645      1.872459
  C      -3.916447      0.553781      3.264624
  C      -2.513598      0.047951      3.577574
  C      -2.291487     -1.424025      3.203517
  C      -3.052960     -1.970514      1.965391
  C      -2.127898     -1.897379      0.709062
  C      -0.925650     -2.889220      0.751848
  C       0.324407     -2.079924      0.343176
  C      -0.242912     -0.873903     -0.416450
  C      -1.489432     -0.523264      0.404426
  C      -4.363228     -1.178729      1.709115
  C     -10.007883      0.943484      6.062223
  C      -9.990126      0.890477      4.532014
  C      -9.850797     -0.526857      3.959578
  C      -8.447424     -1.104511      4.154232
  N      -8.348860     -2.525199      3.836493
  C      -8.572796     -2.791088      2.410073
  C      -8.107207     -4.213010      2.057463
  C      -8.208644     -5.097777      3.295978
  C      -7.174631     -4.662493      4.370596
  C      -7.738752     -4.998491      5.788280
  C      -6.750492     -4.776560      6.961090
  C      -7.146097     -5.792050      8.066339
  C      -8.431223     -6.470416      7.554841
  C      -8.273152     -6.424171      6.031531
  C      -7.086292     -3.104181      4.278273
  C      -2.490372     -1.278085     11.029377
  C      -3.214570     -2.570201     11.420476
  C      -2.692897     -3.811210     10.682736
  C      -3.125430     -3.840610      9.215236
  N      -2.415802     -4.832355      8.410337
  C      -2.799940     -6.203291      8.717878
  C      -1.915179     -7.169708      7.940440
  C      -2.064965     -6.919262      6.440075
  C      -1.794988     -5.450948      6.020097
  C      -0.258437     -5.112988      5.992604
  C       0.036261     -3.863354      5.121572
  C       1.260421     -3.193550      5.751693
  C       1.016355     -3.390198      7.251045
  C       0.460535     -4.823046      7.351519
  C      -2.583667     -4.540040      6.986198
  H      -3.174683      4.592199     -0.598698
  H      -3.752483      4.821804      1.068982
  H      -4.912338      4.804923     -0.278396
  H      -3.205689      2.393248      0.632802
  H      -4.340129      2.370845     -0.718535
  H      -5.093248      2.940222      2.202968
  H      -6.230375      2.864522      0.859491
  H      -6.307014      0.759832      2.102325
  H      -5.724720      0.503818      0.439933
  H      -4.663679      0.089464      3.950615
  H      -3.954708      1.640718      3.427713
  H      -2.314223      0.174147      4.653868
  H      -1.801572      0.697970      3.044422
  H      -2.591966     -2.041123      4.054376
  H      -1.213220     -1.605443      3.063087
  H      -2.743027     -2.134144     -0.174095
  H      -1.093392     -3.715949      0.044223
  H      -0.821743     -3.342000      1.748225
  H       0.855507     -1.721436      1.239976
  H       1.040531     -2.670358     -0.247350
  H       0.468008     -0.037474     -0.493511
  H      -0.529598     -1.169299     -1.440581
  H      -1.173498     -0.025082      1.331929
  H      -2.184519      0.155163     -0.107194
  H      -5.134537     -1.592452      2.397030
  H      -4.702793     -1.387448      0.680681
  H     -10.826318      0.324885      6.463051
  H      -9.065380      0.576751      6.495617
  H     -10.156044      1.973594      6.419463
  H     -10.924354      1.333670      4.150094
  H      -9.169333      1.520354      4.146146
  H     -10.095669     -0.503002      2.885449
  H     -10.580497     -1.198890      4.444122
  H      -7.726393     -0.506054      3.548502
  H      -8.148239     -0.989868      5.207853
  H      -9.648811     -2.681870      2.200460
  H      -8.036454     -2.044332      1.779942
  H      -8.711062     -4.613736      1.229923
  H      -7.061622     -4.195224      1.712122
  H      -8.095671     -6.159337      3.037742
  H      -9.212164     -4.991215      3.732479
  H      -8.598492     -4.314368      5.909181
  H      -5.725472     -4.953417      6.608286
  H      -6.784190     -3.741329      7.327781
  H      -7.291509     -5.311601      9.044734
  H      -6.354160     -6.546404      8.195298
  H      -9.314485     -5.878464      7.848726
  H      -8.567725     -7.488962      7.948802
  H      -9.213127     -6.632537      5.499641
  H      -7.530751     -7.179239      5.727526
  H      -6.833826     -2.688671      5.261382
  H      -6.255739     -2.831627      3.597983
  H      -2.631502     -1.033778      9.965548
  H      -2.860888     -0.424440     11.616597
  H      -1.408078     -1.369315     11.212837
  H      -4.296623     -2.462730     11.228960
  H      -3.104588     -2.727437     12.505656
  H      -1.590208     -3.831674     10.723300
  H      -3.050900     -4.716202     11.199680
  H      -2.911752     -2.859845      8.762531
  H      -4.229834     -3.981234      9.152845
  H      -3.869758     -6.386009      8.450602
  H      -2.695469     -6.371099      9.799620
  H      -0.868274     -7.039568      8.253810
  H      -2.204509     -8.207487      8.170593
  H      -3.106283     -7.144183      6.150983
  H      -1.413408     -7.603858      5.873098
  H       0.241940     -5.980350      5.531450
  H      -0.824978     -3.179536      5.162138
  H       0.184855     -4.120365      4.063501
  H       2.182944     -3.720211      5.451076
  H       1.365190     -2.137703      5.457948
  H       0.257093     -2.668548      7.600671
  H       1.916789     -3.241498      7.865842
  H       1.290421     -5.535319      7.484944
  H      -0.216013     -4.930217      8.205949
  H      -3.652693     -4.624774      6.705125
  H      -2.307372     -3.490196      6.808573
  N      -4.191162     -3.085301      4.954221
147
Coordinates from ORCA-job /scratch/magstr/orcajob__5658528-8hxt/orca E -6408.619979747234
  N      -3.413498     -3.415758      2.223360
  C      -3.864819     -4.145320      1.020117
  C      -3.402200     -5.594581      1.069080
  N      -3.796098     -6.178787      2.366800
  C      -5.120253     -6.832539      2.335349
  C      -5.765658     -6.644858      3.705545
  N      -5.836483     -5.212871      4.032070
  Mo     -4.001965     -4.372989      3.904555
  N      -2.383762     -5.311584      4.659897
  C      -1.736792     -6.169905      3.650439
  C      -2.748019     -7.053809      2.935147
  H      -0.966270     -6.812337      4.099714
  H      -1.215267     -5.539820      2.905494
  H      -3.216886     -7.729494      3.663673
  H      -2.278669     -7.668043      2.143018
  H      -6.748855     -7.135123      3.690444
  H      -5.180873     -7.187289      4.471073
  H      -5.743223     -6.315379      1.591407
  H      -5.034282     -7.897749      2.047617
  H      -3.464582     -3.701561      0.098345
  H      -4.966332     -4.105329      0.909506
  H      -2.306013     -5.615328      0.997633
  H      -3.812304     -6.185829      0.230710
  C      -4.085283      4.308005      0.050709
  C      -4.204553      2.793975      0.220444
  C      -5.326925      2.390645      1.177063
  C      -5.471626      0.879105      1.363773
  N      -4.256426      0.222858      1.842426
  C      -3.956131      0.530898      3.237332
  C      -2.550734      0.052425      3.579270
  C      -2.304377     -1.423657      3.230216
  C      -3.025723     -1.984654      1.977173
  C      -2.076208     -1.900493      0.740472
  C      -0.864600     -2.879152      0.805626
  C       0.380669     -2.061395      0.400608
  C      -0.191436     -0.865053     -0.370371
  C      -1.446821     -0.521583      0.438899
  C      -4.345640     -1.220778      1.693264
  C      -9.883907      0.973610      6.201940
  C      -9.913002      0.932950      4.672358
  C      -9.805010     -0.479646      4.082771
  C      -8.407700     -1.079544      4.241921
  N      -8.333669     -2.492622      3.885951
  C      -8.592824     -2.714347      2.458249
  C      -8.142992     -4.126749      2.052774
  C      -8.218267     -5.052600      3.262088
  C      -7.167533     -4.648585      4.332603
  C      -7.710565     -5.011300      5.749207
  C      -6.723397     -4.786028      6.920073
  C      -7.106848     -5.812092      8.018871
  C      -8.383452     -6.504051      7.504116
  C      -8.227704     -6.444545      5.981296
  C      -7.060718     -3.091953      4.266097
  C      -2.574227     -1.213133     10.958127
  C      -3.263125     -2.514301     11.378596
  C      -2.715171     -3.756533     10.663283
  C      -3.149250     -3.823026      9.198331
  N      -2.424792     -4.816355      8.409596
  C      -2.773320     -6.187310      8.760686
  C      -1.892934     -7.160843      7.986540
  C      -2.068338     -6.942188      6.484096
  C      -1.824763     -5.479864      6.034064
  C      -0.294383     -5.118026      5.990686
  C      -0.022260     -3.857404      5.129131
  C       1.204375     -3.183839      5.750106
  C       0.981239     -3.398545      7.249739
  C       0.447172     -4.839196      7.340308
  C      -2.626835     -4.567332      6.982021
  H      -3.277348      4.573742     -0.647084
  H      -3.870788      4.796124      1.014527
  H      -5.020760      4.740637     -0.338400
  H      -3.254943      2.379187      0.592934
  H      -4.380078      2.319709     -0.761405
  H      -5.166881      2.881099      2.152838
  H      -6.291839      2.775804      0.804422
  H      -6.334183      0.671093      2.040694
  H      -5.720661      0.425620      0.389354
  H      -4.705319      0.054458      3.912959
  H      -4.020056      1.617473      3.392597
  H      -2.373825      0.193396      4.657359
  H      -1.838662      0.706769      3.052672
  H      -2.628493     -2.024743      4.083851
  H      -1.222050     -1.602051      3.126511
  H      -2.671068     -2.144672     -0.154236
  H      -1.018104     -3.715732      0.106590
  H      -0.765394     -3.321659      1.806925
  H       0.900180     -1.690619      1.299190
  H       1.108729     -2.648576     -0.177955
  H       0.511947     -0.022753     -0.449653
  H      -0.468323     -1.168864     -1.394677
  H      -1.141411     -0.020208      1.367649
  H      -2.142677      0.152651     -0.076556
  H      -5.118795     -1.638183      2.376615
  H      -4.668562     -1.447130      0.663476
  H     -10.697079      0.362062      6.623323
  H      -8.934645      0.591452      6.605627
  H     -10.008080      2.001526      6.573639
  H     -10.851530      1.391683      4.320932
  H      -9.098132      1.558218      4.267010
  H     -10.073363     -0.442490      3.014853
  H     -10.535087     -1.145988      4.574396
  H      -7.687352     -0.474961      3.639747
  H      -8.089595     -0.994983      5.292732
  H      -9.671531     -2.589633      2.273645
  H      -8.064733     -1.952187      1.839870
  H      -8.765480     -4.498122      1.225471
  H      -7.105145     -4.103193      1.683211
  H      -8.106918     -6.104193      2.966780
  H      -9.215215     -4.968491      3.718954
  H      -8.579236     -4.340718      5.883357
  H      -5.695797     -4.947864      6.567352
  H      -6.765933     -3.752912      7.291641
  H      -7.254832     -5.341206      9.001304
  H      -6.305022     -6.556989      8.142431
  H      -9.274691     -5.926721      7.802792
  H      -8.507362     -7.526306      7.891755
  H      -9.163147     -6.661814      5.445574
  H      -7.476022     -7.187851      5.671331
  H      -6.754941     -2.695210      5.241563
  H      -6.259667     -2.813846      3.553857
  H      -2.718587     -0.997074      9.888913
  H      -2.967401     -0.354982     11.523190
  H      -1.490251     -1.269500     11.144484
  H      -4.348737     -2.437903     11.192633
  H      -3.145690     -2.646544     12.466170
  H      -1.612259     -3.751835     10.702686
  H      -3.049670     -4.659959     11.197881
  H      -2.960175     -2.847557      8.723867
  H      -4.251321     -3.986120      9.142541
  H      -3.846533     -6.395849      8.527006
  H      -2.640283     -6.324067      9.843426
  H      -0.842735     -7.018831      8.282062
  H      -2.169681     -8.196063      8.241504
  H      -3.110616     -7.187878      6.214990
  H      -1.416653     -7.628491      5.920264
  H       0.208182     -5.974517      5.512782
  H      -0.887035     -3.179505      5.188380
  H       0.111779     -4.101532      4.066285
  H       2.127808     -3.698650      5.432675
  H       1.299344     -2.125006      5.465594
  H       0.215500     -2.691760      7.614970
  H       1.885036     -3.241853      7.857174
  H       1.289394     -5.541523      7.445710
  H      -0.209603     -4.967618      8.206378
  H      -3.698467     -4.692357      6.724305
  H      -2.392236     -3.513901      6.771022
  N      -4.193327     -3.099890      4.966999
147
Coordinates from ORCA-job /scratch/magstr/orcajob__5658528-8hxt/orca E -6408.624953694957
  N      -3.388444     -3.410759      2.228167
  C      -3.843590     -4.149838      1.031229
  C      -3.382296     -5.597963      1.075739
  N      -3.784600     -6.193138      2.359179
  C      -5.118752     -6.814633      2.329043
  C      -5.764442     -6.609201      3.692355
  N      -5.805553     -5.175544      4.014600
  Mo     -3.969325     -4.329347      3.935848
  N      -2.395763     -5.340775      4.686451
  C      -1.745869     -6.199291      3.681891
  C      -2.753958     -7.067213      2.945636
  H      -0.994465     -6.854382      4.144087
  H      -1.200073     -5.572033      2.950763
  H      -3.243550     -7.739997      3.663920
  H      -2.269982     -7.687869      2.167051
  H      -6.761443     -7.069896      3.676708
  H      -5.200024     -7.166728      4.462894
  H      -5.725227     -6.287100      1.577978
  H      -5.059321     -7.883439      2.047088
  H      -3.448274     -3.704193      0.109246
  H      -4.947215     -4.111926      0.933834
  H      -2.285815     -5.624680      1.008966
  H      -3.786888     -6.177979      0.225875
  C      -4.226239      4.276423     -0.084610
  C      -4.302658      2.764158      0.110893
  C      -5.402458      2.346127      1.085526
  C      -5.508542      0.835700      1.294700
  N      -4.274480      0.215374      1.774696
  C      -3.971504      0.557568      3.161460
  C      -2.559864      0.105445      3.508105
  C      -2.304274     -1.381048      3.203138
  C      -3.014185     -1.972926      1.962965
  C      -2.058869     -1.897266      0.730958
  C      -0.858603     -2.888560      0.799842
  C       0.393942     -2.089795      0.383683
  C      -0.166401     -0.888781     -0.387840
  C      -1.412137     -0.527210      0.426906
  C      -4.342652     -1.233135      1.663030
  C      -9.841796      1.035669      6.238634
  C      -9.870326      0.986590      4.710464
  C      -9.760729     -0.427281      4.125695
  C      -8.369732     -1.033764      4.297718
  N      -8.299407     -2.442229      3.923147
  C      -8.551728     -2.640090      2.489225
  C      -8.099927     -4.043575      2.061738
  C      -8.179159     -4.990918      3.252007
  C      -7.132428     -4.601100      4.334858
  C      -7.676000     -4.985246      5.739971
  C      -6.708119     -4.752452      6.921255
  C      -7.089420     -5.788309      8.009502
  C      -8.348691     -6.497055      7.476297
  C      -8.175648     -6.426302      5.956318
  C      -7.022806     -3.047885      4.286677
  C      -2.643931     -1.318028     11.047859
  C      -3.310600     -2.636928     11.443393
  C      -2.739729     -3.857936     10.710909
  C      -3.164213     -3.907730      9.243619
  N      -2.421294     -4.875101      8.440330
  C      -2.744806     -6.255858      8.780109
  C      -1.860808     -7.209499      7.986842
  C      -2.038742     -6.967144      6.488695
  C      -1.824645     -5.493985      6.058178
  C      -0.305728     -5.097759      6.008002
  C      -0.064217     -3.819915      5.165742
  C       1.158725     -3.137861      5.783468
  C       0.955464     -3.380097      7.280691
  C       0.451974     -4.830984      7.351987
  C      -2.644718     -4.617180      7.017489
  H      -3.434260      4.554514     -0.795216
  H      -4.014378      4.787395      0.867664
  H      -5.176386      4.679140     -0.469400
  H      -3.337308      2.379559      0.475082
  H      -4.475758      2.269065     -0.860991
  H      -5.247663      2.855861      2.052103
  H      -6.380660      2.702312      0.718795
  H      -6.362404      0.614170      1.978150
  H      -5.751951      0.360808      0.329097
  H      -4.709460      0.081834      3.849614
  H      -4.053264      1.645366      3.294604
  H      -2.381852      0.276577      4.581349
  H      -1.856037      0.752627      2.963599
  H      -2.635622     -1.950120      4.076232
  H      -1.221820     -1.560548      3.113314
  H      -2.651391     -2.130944     -0.167580
  H      -1.026816     -3.730512      0.111025
  H      -0.759141     -3.324743      1.803413
  H       0.921702     -1.721800      1.278645
  H       1.112869     -2.688441     -0.193805
  H       0.547006     -0.056324     -0.476754
  H      -0.453683     -1.191675     -1.409467
  H      -1.092933     -0.032219      1.354212
  H      -2.101129      0.159487     -0.080477
  H      -5.107801     -1.638879      2.361546
  H      -4.668966     -1.490113      0.641879
  H     -10.654507      0.426761      6.664253
  H      -8.894152      0.655755      6.647259
  H      -9.966342      2.064487      6.606707
  H     -10.806730      1.445674      4.354564
  H      -9.056283      1.610994      4.302210
  H     -10.020564     -0.392203      3.055978
  H     -10.499759     -1.089239      4.609674
  H      -7.639079     -0.426196      3.711002
  H      -8.063175     -0.961760      5.352699
  H      -9.628060     -2.509610      2.297248
  H      -8.018732     -1.867763      1.887793
  H      -8.716983     -4.399620      1.223811
  H      -7.059672     -4.014442      1.697034
  H      -8.063569     -6.034689      2.935739
  H      -9.180649     -4.922443      3.702966
  H      -8.555534     -4.327968      5.872715
  H      -5.673314     -4.897054      6.583511
  H      -6.766647     -3.721086      7.294928
  H      -7.252993     -5.326724      8.993536
  H      -6.276024     -6.520307      8.137831
  H      -9.252760     -5.936255      7.767201
  H      -8.462446     -7.522349      7.857752
  H      -9.098168     -6.655472      5.403917
  H      -7.409062     -7.156364      5.651841
  H      -6.697164     -2.660469      5.258872
  H      -6.231572     -2.760996      3.567557
  H      -2.779736     -1.089988      9.980497
  H      -3.057774     -0.473666     11.618281
  H      -1.561098     -1.354910     11.243841
  H      -4.396869     -2.576639     11.256093
  H      -3.197450     -2.784518     12.529289
  H      -1.637321     -3.837369     10.758324
  H      -3.061210     -4.775035     11.228971
  H      -2.995891     -2.921782      8.783566
  H      -4.263437     -4.090655      9.181710
  H      -3.818574     -6.476467      8.557749
  H      -2.599113     -6.401444      9.859651
  H      -0.811716     -7.071994      8.285753
  H      -2.132921     -8.249712      8.225013
  H      -3.075607     -7.230778      6.213907
  H      -1.374081     -7.632173      5.916036
  H       0.206280     -5.936843      5.510677
  H      -0.936591     -3.154106      5.246431
  H       0.058519     -4.043917      4.097288
  H       2.086555     -3.632806      5.448430
  H       1.238331     -2.074315      5.514093
  H       0.178737     -2.695503      7.663690
  H       1.860128     -3.213303      7.883562
  H       1.309531     -5.518045      7.429088
  H      -0.186067     -4.984818      8.226278
  H      -3.715079     -4.774930      6.770822
  H      -2.453639     -3.554464      6.816197
  N      -4.151124     -3.056547      5.008477
147
Coordinates from ORCA-job /scratch/magstr/orcajob__5658528-8hxt/orca E -6408.627706284985
  N      -3.374526     -3.424053      2.238287
  C      -3.810568     -4.156282      1.030424
  C      -3.340198     -5.601465      1.061639
  N      -3.769383     -6.227099      2.317198
  C      -5.110083     -6.820464      2.262186
  C      -5.772704     -6.620437      3.616127
  N      -5.795303     -5.190091      3.955233
  Mo     -3.960842     -4.335323      3.949198
  N      -2.440366     -5.417421      4.700489
  C      -1.767916     -6.258506      3.696678
  C      -2.761909     -7.107296      2.921723
  H      -1.033276     -6.926607      4.165654
  H      -1.200903     -5.621684      2.990017
  H      -3.275057     -7.785591      3.618324
  H      -2.253315     -7.725106      2.155720
  H      -6.778627     -7.057069      3.582095
  H      -5.231575     -7.199455      4.387440
  H      -5.694662     -6.274961      1.506466
  H      -5.070324     -7.888076      1.970081
  H      -3.410709     -3.693447      0.118638
  H      -4.913534     -4.128551      0.928901
  H      -2.241938     -5.622316      1.019689
  H      -3.717822     -6.161387      0.185115
  C      -4.329841      4.250259     -0.125225
  C      -4.374340      2.737589      0.073561
  C      -5.464767      2.298655      1.049193
  C      -5.538787      0.787220      1.260903
  N      -4.294690      0.194214      1.751727
  C      -4.008628      0.553432      3.138826
  C      -2.599432      0.114911      3.508983
  C      -2.338709     -1.377262      3.232196
  C      -3.012259     -1.978357      1.979283
  C      -2.031520     -1.897636      0.766390
  C      -0.821604     -2.873609      0.868221
  C       0.425882     -2.070696      0.446313
  C      -0.139891     -0.886218     -0.346424
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  C      -3.355006     -2.557552     11.390953
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  H      -3.543805      4.544459     -0.836089
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  H      -5.287948      4.632684     -0.511137
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  H      -4.538264      2.237225     -0.897276
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147
Coordinates from ORCA-job /scratch/magstr/orcajob__5658528-8hxt/orca E -6408.628907224777
  N      -3.370934     -3.385240      2.256782
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  H      -1.036357     -6.923676      4.154788
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  H      -3.716148     -6.106220      0.182747
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  H      -1.695089     -1.460259     11.332939
  H      -4.453998     -2.846592     11.368852
  H      -3.219179     -3.005930     12.613330
  H      -1.637982     -3.949798     10.811353
  H      -3.011949     -4.964056     11.270496
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  H      -4.263367     -4.292502      9.251687
  H      -3.728201     -6.643282      8.623952
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  H      -3.743275     -4.953727      6.842293
  H      -2.556012     -3.659916      6.873566
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147
Coordinates from ORCA-job /scratch/magstr/orcajob__5658528-8hxt/orca E -6408.629457515981
  N      -3.362536     -3.399882      2.243755
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  H      -3.660373     -6.140704      0.187368
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  H      -3.758673      4.388689     -1.264672
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  H      -4.708755      2.063010     -1.174210
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  H      -5.843640      0.173604      0.150207
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  H      -9.477000      2.299756      6.748189
  H     -10.488373      1.668263      4.572109
  H      -8.739747      1.765013      4.398914
  H      -9.824427     -0.212878      3.253930
  H     -10.289072     -0.859214      4.833103
  H      -7.416925     -0.332498      3.874790
  H      -7.848268     -0.911333      5.501879
  H      -9.554458     -2.295249      2.433028
  H      -7.948678     -1.663106      1.998523
  H      -8.708919     -4.143369      1.243917
  H      -7.033442     -3.819820      1.695560
  H      -8.039978     -5.870533      2.839834
  H      -9.131381     -4.795497      3.693620
  H      -8.527649     -4.366018      5.826580
  H      -5.637814     -4.783013      6.600278
  H      -6.805835     -3.663839      7.282072
  H      -7.254173     -5.296982      8.966563
  H      -6.186256     -6.429195      8.136936
  H      -9.184748     -6.012787      7.686115
  H      -8.309679     -7.552751      7.795586
  H      -8.917744     -6.721471      5.318924
  H      -7.212789     -7.122073      5.625973
  H      -6.545266     -2.644653      5.295596
  H      -6.125892     -2.701841      3.594869
  H      -3.092056     -1.338764     10.154004
  H      -3.430420     -0.787150     11.803795
  H      -1.857331     -1.517476     11.415257
  H      -4.571862     -2.989220     11.411335
  H      -3.336566     -3.130443     12.658282
  H      -1.722299     -4.006909     10.858460
  H      -3.077456     -5.061964     11.283209
  H      -3.128773     -3.122027      8.904409
  H      -4.321569     -4.380770      9.262835
  H      -3.728515     -6.713709      8.606942
  H      -2.489125     -6.594056      9.886969
  H      -0.693424     -7.138961      8.299224
  H      -1.956263     -8.370714      8.190479
  H      -2.911885     -7.389575      6.196874
  H      -1.176929     -7.626865      5.924417
  H       0.182051     -5.728760      5.400895
  H      -1.184107     -3.031516      5.511121
  H      -0.222561     -3.719629      4.203578
  H       1.869607     -3.332834      5.479874
  H       0.945069     -1.840179      5.740759
  H       0.027932     -2.735687      7.863559
  H       1.752828     -3.143130      7.959281
  H       1.338037     -5.434476      7.309922
  H      -0.147511     -5.080012      8.222850
  H      -3.768405     -5.012072      6.854799
  H      -2.620174     -3.682020      6.916334
  N      -4.075463     -3.014116      5.076196
147
Coordinates from ORCA-job /scratch/magstr/orcajob__5658528-8hxt/orca E -6408.629738094923
  N      -3.387614     -3.374651      2.308965
  C      -3.820608     -4.098861      1.096062
  C      -3.305353     -5.530697      1.087865
  N      -3.747762     -6.222917      2.295976
  C      -5.092340     -6.791678      2.229005
  C      -5.765898     -6.596763      3.581036
  N      -5.780650     -5.168599      3.932948
  Mo     -3.951658     -4.304405      4.019454
  N      -2.507158     -5.491307      4.756319
  C      -1.785390     -6.265433      3.731604
  C      -2.746631     -7.100770      2.898222
  H      -1.046467     -6.938686      4.185593
  H      -1.218678     -5.587999      3.065536
  H      -3.261825     -7.809969      3.561251
  H      -2.198827     -7.688699      2.133979
  H      -6.778844     -7.015282      3.541528
  H      -5.232138     -7.187537      4.347611
  H      -5.666866     -6.239544      1.471225
  H      -5.072228     -7.859519      1.932000
  H      -3.459463     -3.604832      0.185399
  H      -4.925321     -4.109815      1.019922
  H      -2.206788     -5.512192      1.081076
  H      -3.635029     -6.057325      0.170402
  C      -4.370629      4.177346     -0.439114
  C      -4.414443      2.679082     -0.147869
  C      -5.473707      2.306437      0.888919
  C      -5.542386      0.809567      1.188035
  N      -4.287490      0.245095      1.686900
  C      -3.986026      0.685421      3.048062
  C      -2.592087      0.226878      3.448537
  C      -2.402386     -1.290223      3.296591
  C      -3.024710     -1.925155      2.038894
  C      -2.015622     -1.862870      0.844093
  C      -0.854385     -2.897410      0.930361
  C       0.416143     -2.172366      0.433301
  C      -0.116137     -0.942307     -0.312242
  C      -1.300416     -0.524131      0.563428
  C      -4.347900     -1.212209      1.672234
  C      -9.563925      1.137772      6.394723
  C      -9.717825      1.057371      4.875485
  C      -9.671674     -0.368549      4.313460
  C      -8.296417     -1.018713      4.445359
  N      -8.264875     -2.406296      3.992068
  C      -8.549195     -2.526659      2.554604
  C      -8.095275     -3.898533      2.038973
  C      -8.163172     -4.922419      3.166958
  C      -7.115397     -4.598520      4.276563
  C      -7.681407     -5.055951      5.649476
  C      -6.805777     -4.737018      6.881353
  C      -7.142666     -5.810584      7.947531
  C      -8.298864     -6.632249      7.347243
  C      -8.047769     -6.539537      5.839497
  C      -6.993600     -3.049995      4.305168
  C      -2.747741     -1.357789     11.086283
  C      -3.328378     -2.708009     11.509605
  C      -2.722243     -3.905158     10.765329
  C      -3.157262     -3.966798      9.301955
  N      -2.410869     -4.933332      8.497711
  C      -2.695928     -6.313273      8.871304
  C      -1.805394     -7.261541      8.080453
  C      -1.968547     -7.042731      6.576798
  C      -1.860257     -5.562663      6.106221
  C      -0.382978     -5.069057      5.966688
  C      -0.276211     -3.737576      5.184267
  C       0.977444     -3.047910      5.727891
  C       0.903281     -3.364616      7.223195
  C       0.459048     -4.836307      7.265517
  C      -2.691658     -4.714103      7.080105
  H      -3.604891      4.422348     -1.189294
  H      -4.139234      4.750750      0.471875
  H      -5.338661      4.539261     -0.819061
  H      -3.430319      2.332561      0.204172
  H      -4.615059      2.123098     -1.080230
  H      -5.298132      2.876581      1.816567
  H      -6.468743      2.622074      0.531269
  H      -6.378117      0.608321      1.899340
  H      -5.789759      0.273216      0.256492
  H      -4.745271      0.282093      3.760045
  H      -4.043124      1.781614      3.095895
  H      -2.418974      0.496899      4.502267
  H      -1.862106      0.793731      2.854326
  H      -2.871947     -1.756717      4.168144
  H      -1.332375     -1.545652      3.344756
  H      -2.583556     -2.065036     -0.078777
  H      -1.078031     -3.769360      0.298322
  H      -0.738187     -3.279015      1.954060
  H       1.016595     -1.834932      1.292967
  H       1.062302     -2.813378     -0.182980
  H       0.634164     -0.147473     -0.433497
  H      -0.466067     -1.226399     -1.319332
  H      -0.902667     -0.088601      1.489739
  H      -1.965767      0.221263      0.110193
  H      -5.121614     -1.568839      2.387765
  H      -4.664550     -1.534702      0.667287
  H     -10.341175      0.543085      6.899077
  H      -8.587871      0.759893      6.731166
  H      -9.653548      2.174735      6.749186
  H     -10.675734      1.518570      4.586392
  H      -8.932139      1.662169      4.390144
  H      -9.965960     -0.339893      3.252729
  H     -10.415083     -0.999149      4.831036
  H      -7.554557     -0.399113      3.885550
  H      -7.980921     -1.013752      5.499658
  H      -9.631600     -2.402080      2.396622
  H      -8.041347     -1.716358      1.984168
  H      -8.718455     -4.204181      1.186137
  H      -7.057963     -3.845792      1.669700
  H      -8.036133     -5.936576      2.771084
  H      -9.164657     -4.895914      3.621239
  H      -8.625739     -4.488550      5.746343
  H      -5.746155     -4.782964      6.601519
  H      -6.982707     -3.718488      7.252177
  H      -7.401853     -5.372812      8.921731
  H      -6.267260     -6.458258      8.118176
  H      -9.266164     -6.161858      7.589276
  H      -8.332993     -7.665800      7.721350
  H      -8.907012     -6.856827      5.230790
  H      -7.196261     -7.188926      5.584188
  H      -6.649874     -2.712513      5.288785
  H      -6.203351     -2.741483      3.592510
  H      -2.910715     -1.155807     10.017835
  H      -3.204892     -0.531828     11.649871
  H      -1.662086     -1.326376     11.266119
  H      -4.422227     -2.705629     11.362255
  H      -3.168650     -2.843234     12.591141
  H      -1.620990     -3.848475     10.805818
  H      -3.011435     -4.832654     11.283377
  H      -3.005096     -2.982491      8.834164
  H      -4.253187     -4.167412      9.253560
  H      -3.771450     -6.557697      8.678666
  H      -2.522612     -6.437204      9.949210
  H      -0.758969     -7.121425      8.386245
  H      -2.072517     -8.301602      8.325321
  H      -2.977563     -7.383343      6.288420
  H      -1.247930     -7.675601      6.038124
  H       0.134275     -5.845065      5.380299
  H      -1.157064     -3.111676      5.390598
  H      -0.252768     -3.894213      4.097429
  H       1.884800     -3.501061      5.292599
  H       1.008067     -1.971525      5.505265
  H       0.131473     -2.731229      7.692265
  H       1.845551     -3.187533      7.761812
  H       1.341151     -5.494811      7.250707
  H      -0.110552     -5.043034      8.174474
  H      -3.760408     -4.931841      6.865996
  H      -2.557597     -3.647288      6.863576
  N      -4.131997     -3.085209      5.148683
147
Coordinates from ORCA-job /scratch/magstr/orcajob__5658528-8hxt/orca E -6408.630486307941
  N      -3.407445     -3.354943      2.287281
  C      -3.860732     -4.079064      1.080812
  C      -3.347332     -5.511528      1.062642
  N      -3.769830     -6.203611      2.279202
  C      -5.117215     -6.769873      2.238067
  C      -5.762214     -6.576256      3.604239
  N      -5.771873     -5.148231      3.958180
  Mo     -3.938881     -4.293242      4.000841
  N      -2.477388     -5.476531      4.709175
  C      -1.777649     -6.250307      3.668262
  C      -2.757985     -7.086406      2.859011
  H      -1.026083     -6.921701      4.103475
  H      -1.228685     -5.572538      2.987499
  H      -3.259916     -7.793585      3.534522
  H      -2.230682     -7.675476      2.081789
  H      -6.774440     -6.997758      3.584808
  H      -5.208403     -7.165478      4.358336
  H      -5.706639     -6.216182      1.492640
  H      -5.103936     -7.837228      1.939615
  H      -3.515011     -3.584851      0.163229
  H      -4.966612     -4.089304      1.021127
  H      -2.249157     -5.492444      1.039453
  H      -3.692870     -6.038624      0.151384
  C      -4.322224      4.148592     -0.599978
  C      -4.371954      2.656531     -0.277581
  C      -5.456421      2.304338      0.740453
  C      -5.533652      0.813033      1.066441
  N      -4.292073      0.255783      1.605516
  C      -4.026404      0.711565      2.969064
  C      -2.643905      0.256205      3.411965
  C      -2.452577     -1.262295      3.282123
  C      -3.037944     -1.910571      2.013114
  C      -1.993885     -1.871948      0.847040
  C      -0.820895     -2.883455      1.008364
  C       0.449020     -2.168494      0.495527
  C      -0.083960     -0.973274     -0.306105
  C      -1.287704     -0.536239      0.533089
  C      -4.351348     -1.201305      1.604621
  C      -9.451056      1.217918      6.385171
  C      -9.694897      1.087131      4.880748
  C      -9.666650     -0.355849      4.362057
  C      -8.281093     -0.992778      4.442436
  N      -8.259293     -2.392215      4.026141
  C      -8.606433     -2.554492      2.606869
  C      -8.157516     -3.934312      2.109155
  C      -8.176506     -4.930775      3.263473
  C      -7.094318     -4.572823      4.329799
  C      -7.613201     -4.979206      5.738530
  C      -6.670760     -4.659613      6.920709
  C      -7.003632     -5.687386      8.033115
  C      -8.218671     -6.475989      7.508414
  C      -8.025236     -6.441806      5.989911
  C      -6.973437     -3.023859      4.302833
  C      -3.000480     -1.556207     11.136607
  C      -3.463435     -2.958701     11.535735
  C      -2.770798     -4.083500     10.755729
  C      -3.211167     -4.137811      9.293604
  N      -2.412985     -5.038136      8.463222
  C      -2.611185     -6.442719      8.801290
  C      -1.672075     -7.313791      7.978517
  C      -1.860241     -7.064345      6.482304
  C      -1.829093     -5.567526      6.056796
  C      -0.379907     -4.990387      5.954769
  C      -0.339090     -3.600267      5.273442
  C       0.877546     -2.891668      5.873731
  C       0.821107     -3.324257      7.341373
  C       0.443816     -4.814260      7.273336
  C      -2.710424     -4.797817      7.052347
  H      -3.537480      4.378241     -1.335701
  H      -4.114906      4.741643      0.304570
  H      -5.281005      4.500337     -1.012356
  H      -3.396793      2.319593      0.107483
  H      -4.548137      2.079809     -1.202565
  H      -5.301845      2.892141      1.661069
  H      -6.442428      2.613715      0.352951
  H      -6.386365      0.625421      1.761646
  H      -5.760022      0.259978      0.139075
  H      -4.805381      0.318332      3.665648
  H      -4.082658      1.808597      3.002753
  H      -2.497596      0.538213      4.466907
  H      -1.898993      0.815904      2.830497
  H      -2.949325     -1.720391      4.143578
  H      -1.384618     -1.519802      3.365142
  H      -2.531194     -2.121358     -0.083314
  H      -1.020086     -3.791670      0.420898
  H      -0.718122     -3.206657      2.053586
  H       1.037771     -1.793496      1.348291
  H       1.106179     -2.829188     -0.087828
  H       0.659844     -0.174811     -0.444730
  H      -0.413826     -1.299318     -1.307479
  H      -0.908179     -0.066226      1.450584
  H      -1.951657      0.186358      0.042108
  H      -5.143012     -1.551440      2.303713
  H      -4.641837     -1.534044      0.595000
  H     -10.188528      0.630114      6.953915
  H      -8.450891      0.862733      6.672916
  H      -9.533760      2.264927      6.711525
  H     -10.673930      1.529607      4.635645
  H      -8.946079      1.683246      4.330324
  H     -10.015452     -0.362372      3.317402
  H     -10.377198     -0.974934      4.937030
  H      -7.572946     -0.383178      3.829995
  H      -7.913920     -0.956371      5.479407
  H      -9.696588     -2.447561      2.494037
  H      -8.134668     -1.754279      1.992130
  H      -8.807396     -4.266707      1.286438
  H      -7.134077     -3.880681      1.702686
  H      -8.052293     -5.953204      2.887401
  H      -9.162567     -4.901898      3.750868
  H      -8.530239     -4.373659      5.863596
  H      -5.626013     -4.755129      6.596502
  H      -6.794477     -3.624712      7.267271
  H      -7.201424     -5.211001      9.003858
  H      -6.149872     -6.367611      8.184662
  H      -9.154205     -5.955609      7.773067
  H      -8.281065     -7.495065      7.917648
  H      -8.919836     -6.745454      5.426165
  H      -7.209135     -7.130527      5.725828
  H      -6.587100     -2.654760      5.258988
  H      -6.216247     -2.740284      3.545381
  H      -3.200833     -1.342216     10.076383
  H      -3.510638     -0.783610     11.730166
  H      -1.917028     -1.442539     11.297451
  H      -4.555882     -3.043192     11.401038
  H      -3.277717     -3.104984     12.611911
  H      -1.676834     -3.941475     10.791911
  H      -2.983180     -5.044694     11.249416
  H      -3.120027     -3.135671      8.847901
  H      -4.293806     -4.402681      9.245420
  H      -3.671318     -6.747056      8.609500
  H      -2.420769     -6.585589      9.874015
  H      -0.633144     -7.115983      8.280780
  H      -1.872174     -8.374945      8.196115
  H      -2.853971     -7.446260      6.190596
  H      -1.112858     -7.644477      5.921225
  H       0.176601     -5.694384      5.315843
  H      -1.250858     -3.035848      5.520975
  H      -0.304166     -3.672010      4.177092
  H       1.806700     -3.263339      5.407752
  H       0.852093     -1.800846      5.734205
  H       0.022255     -2.763134      7.856770
  H       1.756027     -3.145849      7.892636
  H       1.354930     -5.430031      7.219149
  H      -0.121791     -5.113794      8.159928
  H      -3.765293     -5.073934      6.832507
  H      -2.641079     -3.719391      6.863322
  N      -4.092889     -3.072908      5.140143
147
Coordinates from ORCA-job /scratch/magstr/orcajob__5658528-8hxt/orca E -6408.630642108012
  N      -3.406069     -3.340885      2.293523
  C      -3.861696     -4.068189      1.090057
  C      -3.348759     -5.501152      1.070383
  N      -3.770488     -6.193295      2.287089
  C      -5.120413     -6.754028      2.249213
  C      -5.761975     -6.554860      3.616059
  N      -5.767194     -5.125809      3.965946
  Mo     -3.931541     -4.279904      4.006912
  N      -2.480294     -5.474743      4.721172
  C      -1.780227     -6.248184      3.680090
  C      -2.761847     -7.079276      2.867168
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  C      -8.032416     -6.425990      5.970646
  C      -6.947017     -2.994554      4.325135
  C      -3.058169     -1.674452     11.245386
  C      -3.464411     -3.101311     11.619721
  C      -2.753407     -4.189644     10.803527
  C      -3.213162     -4.230189      9.346617
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  C       0.393375     -4.713708      7.303323
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  H      -3.560797      4.290672     -1.520444
  H      -4.166830      4.698096      0.099478
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  H      -3.418645      2.279176     -0.012780
  H      -4.549286      1.985712     -1.330061
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  H      -5.762690      0.198583      0.041178
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  H      -0.935171     -0.022739      1.483708
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  H      -8.893674      1.729172      4.376813
  H      -9.982863     -0.310930      3.384087
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  H      -9.672676     -2.383077      2.531107
  H      -8.109291     -1.693091      2.028399
  H      -8.796325     -4.193097      1.299853
  H      -7.120311     -3.821130      1.716071
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  H      -3.580736     -0.934543     11.869292
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  H      -1.663142     -4.018378     10.825251
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  H      -3.149259     -3.219036      8.916745
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  H      -0.263955     -3.787409      4.119745
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147
Coordinates from ORCA-job /scratch/magstr/orcajob__5658528-8hxt/orca E -6408.631041463711
  N      -3.430865     -3.317734      2.306686
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  H      -1.004428     -6.880072      4.100595
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  H      -3.730632     -6.005634      0.172493
  C      -4.343134      4.041115     -0.905400
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  H      -3.551782      4.230151     -1.645321
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  H      -9.979672     -0.309776      3.403241
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  H      -9.638688     -2.358783      2.518324
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  H      -7.071718     -3.782933      1.727687
  H      -8.001931     -5.878579      2.848928
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  H      -7.162173     -7.110411      5.671416
  H      -6.573645     -2.641337      5.324613
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  H      -3.605975     -0.974020     11.889107
  H      -1.998263     -1.539401     11.382207
  H      -4.547535     -3.274653     11.531578
  H      -3.231258     -3.298279     12.701855
  H      -1.646526     -4.024417     10.829882
  H      -2.896136     -5.192172     11.283455
  H      -3.137347     -3.234682      8.929281
  H      -4.276374     -4.534475      9.321922
  H      -3.626048     -6.843643      8.590063
  H      -2.375507     -6.702393      9.857953
  H      -0.582168     -7.150959      8.247316
  H      -1.797843     -8.429352      8.125123
  H      -2.793540     -7.466122      6.144790
  H      -1.047334     -7.615503      5.875512
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  H      -1.271886     -3.026341      5.512037
  H      -0.306278     -3.659774      4.183002
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  H      -0.005213     -2.729626      7.859925
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  H      -3.754874     -5.136460      6.870013
  H      -2.662170     -3.756762      6.932986
  N      -4.072528     -3.042076      5.159854
147
Coordinates from ORCA-job /scratch/magstr/orcajob__5658528-8hxt/orca E -6408.631381983170
  N      -3.442657     -3.300403      2.323309
  C      -3.907249     -4.023935      1.119431
  C      -3.384555     -5.453637      1.070300
  N      -3.774293     -6.169291      2.283543
  C      -5.121232     -6.739213      2.270824
  C      -5.739416     -6.548029      3.650479
  N      -5.750954     -5.120256      4.004891
  Mo     -3.917356     -4.275398      4.028576
  N      -2.461561     -5.485217      4.707697
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  C      -2.742233     -7.052271      2.827283
  H      -0.990337     -6.888916      4.051962
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  H      -3.747166     -5.968591      0.158756
  C      -4.352201      4.020934     -0.966936
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  C      -5.512069      2.250392      0.449285
  C      -5.591927      0.778310      0.851625
  N      -4.372059      0.266431      1.477398
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  C      -2.828663      0.368404      3.369286
  C      -2.623414     -1.150770      3.321553
  C      -3.095860     -1.853865      2.037960
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  C      -6.922204     -2.986592      4.339612
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  H      -3.532726      4.217077     -1.673647
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  H      -3.425943      2.271197     -0.083411
  H      -4.504303      1.908284     -1.426736
  H      -5.399280      2.888571      1.341916
  H      -6.482622      2.529122      0.004067
  H      -6.474463      0.618375      1.515820
  H      -5.770344      0.176131     -0.055175
  H      -5.002905      0.415240      3.499550
  H      -4.258774      1.882909      2.810553
  H      -2.738331      0.698157      4.416724
  H      -2.059043      0.908549      2.802322
  H      -3.191384     -1.578537      4.155652
  H      -1.566331     -1.397581      3.505957
  H      -2.458906     -2.076351     -0.020096
  H      -1.016875     -3.770938      0.622164
  H      -0.754888     -3.116604      2.233916
  H       1.064571     -1.802785      1.523086
  H       1.107723     -2.835976      0.085754
  H       0.737256     -0.157797     -0.244798
  H      -0.327306     -1.254663     -1.152093
  H      -0.888211     -0.047585      1.603505
  H      -1.882757      0.242055      0.162891
  H      -5.224546     -1.538001      2.192640
  H      -4.620073     -1.563094      0.516267
  H      -9.916708      0.750269      7.057961
  H      -8.208780      0.997918      6.639564
  H      -9.306900      2.386651      6.725262
  H     -10.583685      1.589746      4.757548
  H      -8.882785      1.742895      4.323437
  H      -9.983175     -0.326848      3.433827
  H     -10.273868     -0.897217      5.082932
  H      -7.509512     -0.334238      3.863109
  H      -7.803534     -0.910192      5.520347
  H      -9.664382     -2.387224      2.568581
  H      -8.109194     -1.694954      2.042757
  H      -8.794470     -4.196695      1.333141
  H      -7.116254     -3.821871      1.734956
  H      -8.017257     -5.899600      2.908547
  H      -9.135189     -4.863675      3.782887
  H      -8.536186     -4.365405      5.873212
  H      -5.634357     -4.589078      6.658714
  H      -6.883769     -3.539100      7.315723
  H      -7.181889     -5.148911      9.050642
  H      -6.089135     -6.257201      8.215782
  H      -9.108481     -5.955567      7.808461
  H      -8.181553     -7.462724      7.965687
  H      -8.831928     -6.751848      5.466229
  H      -7.109657     -7.070664      5.778756
  H      -6.524219     -2.625060      5.293428
  H      -6.163464     -2.715927      3.576821
  H      -3.466237     -1.558935     10.194461
  H      -3.739192     -1.070734     11.876751
  H      -2.119147     -1.580305     11.349894
  H      -4.605959     -3.402375     11.519313
  H      -3.281680     -3.380947     12.681081
  H      -1.683795     -4.055027     10.807147
  H      -2.898396     -5.261819     11.254119
  H      -3.178361     -3.302454      8.905081
  H      -4.301010     -4.617799      9.294977
  H      -3.621645     -6.915928      8.542173
  H      -2.386938     -6.768526      9.824771
  H      -0.571020     -7.181370      8.231483
  H      -1.767399     -8.475950      8.088742
  H      -2.753230     -7.516901      6.101905
  H      -1.001411     -7.639395      5.854557
  H       0.200876     -5.667971      5.297211
  H      -1.297161     -3.053200      5.505527
  H      -0.323691     -3.665205      4.172041
  H       1.765265     -3.175762      5.396866
  H       0.754454     -1.751902      5.736960
  H      -0.025157     -2.754405      7.855270
  H       1.719837     -3.081034      7.881364
  H       1.387395     -5.375643      7.195337
  H      -0.092422     -5.111690      8.145178
  H      -3.751967     -5.186548      6.830728
  H      -2.662799     -3.802819      6.917221
  N      -4.049966     -3.074852      5.186935
147
Coordinates from ORCA-job /scratch/magstr/orcajob__5658528-8hxt/orca E -6408.631602682914
  N      -3.461154     -3.281859      2.328800
  C      -3.907500     -4.008919      1.119617
  C      -3.381476     -5.437030      1.071633
  N      -3.773237     -6.157572      2.280872
  C      -5.120084     -6.727211      2.264982
  C      -5.736435     -6.543016      3.645969
  N      -5.752922     -5.116910      4.006594
  Mo     -3.920382     -4.270522      4.030593
  N      -2.463472     -5.482888      4.706385
  C      -1.760283     -6.213395      3.637294
  C      -2.740914     -7.042575      2.820264
  H      -0.989420     -6.880899      4.045647
  H      -1.232222     -5.508846      2.967524
  H      -3.221754     -7.775181      3.483749
  H      -2.220121     -7.601709      2.017388
  H      -6.743197     -6.978886      3.651318
  H      -5.151742     -7.122145      4.383929
  H      -5.726770     -6.174058      1.533118
  H      -5.109185     -7.793507      1.962733
  H      -3.572165     -3.499796      0.204667
  H      -5.012663     -4.028782      1.061533
  H      -2.284492     -5.409450      1.030166
  H      -3.739600     -5.950195      0.157413
  C      -4.289428      3.998331     -1.070750
  C      -4.341597      2.539852     -0.620478
  C      -5.476556      2.261869      0.365090
  C      -5.574838      0.796719      0.788717
  N      -4.365304      0.283765      1.433087
  C      -4.190037      0.823165      2.779476
  C      -2.839311      0.400276      3.336292
  C      -2.654138     -1.122221      3.317623
  C      -3.109427     -1.837360      2.035575
  C      -1.982242     -1.820588      0.948408
  C      -0.829352     -2.831771      1.200164
  C       0.464930     -2.162649      0.676735
  C      -0.022957     -0.952953     -0.134520
  C      -1.245786     -0.497067      0.665115
  C      -4.404125     -1.172241      1.505212
  C      -9.192675      1.334920      6.476623
  C      -9.586313      1.155638      5.009010
  C      -9.593034     -0.301469      4.531833
  C      -8.206725     -0.941994      4.538522
  N      -8.207485     -2.337172      4.111336
  C      -8.593764     -2.487303      2.701779
  C      -8.155007     -3.859265      2.174851
  C      -8.154838     -4.878031      3.309546
  C      -7.068084     -4.534212      4.378266
  C      -7.597737     -4.944558      5.781076
  C      -6.675938     -4.612854      6.979010
  C      -6.971988     -5.681797      8.062533
  C      -8.186148     -6.467679      7.535357
  C      -7.994427     -6.413505      6.017665
  C      -6.926216     -2.986576      4.358983
  C      -3.283182     -1.811242     11.241606
  C      -3.505171     -3.272074     11.639221
  C      -2.719600     -4.277168     10.787307
  C      -3.216233     -4.342664      9.344653
  N      -2.398668     -5.184106      8.471803
  C      -2.534783     -6.606066      8.759068
  C      -1.560796     -7.402676      7.902485
  C      -1.758833     -7.108198      6.415120
  C      -1.801927     -5.597619      6.045559
  C      -0.377512     -4.964238      5.956512
  C      -0.379114     -3.573293      5.280478
  C       0.802607     -2.818879      5.893813
  C       0.751037     -3.260634      7.358818
  C       0.430419     -4.764247      7.281383
  C      -2.714805     -4.906765      7.073084
  H      -3.462022      4.175678     -1.773185
  H      -4.148246      4.671394     -0.210785
  H      -5.224269      4.294597     -1.571779
  H      -3.386582      2.254229     -0.152899
  H      -4.458823      1.880081     -1.497977
  H      -5.362317      2.911797      1.248938
  H      -6.441192      2.544416     -0.090501
  H      -6.464643      0.655113      1.447143
  H      -5.751032      0.183240     -0.110913
  H      -5.014102      0.470595      3.446285
  H      -4.249568      1.920138      2.741456
  H      -2.752329      0.747013      4.378343
  H      -2.059180      0.920606      2.764906
  H      -3.246460     -1.528865      4.145632
  H      -1.605078     -1.382264      3.530025
  H      -2.452840     -2.086027     -0.014028
  H      -1.023295     -3.775883      0.673194
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  H       1.073315     -1.806504      1.523001
  H       1.093423     -2.850808      0.093943
  H       0.740048     -0.168507     -0.244711
  H      -0.327017     -1.266052     -1.147885
  H      -0.888425     -0.044070      1.601223
  H      -1.880381      0.239736      0.156739
  H      -5.237241     -1.504469      2.165670
  H      -4.617746     -1.555496      0.496150
  H      -9.853018      0.748184      7.134184
  H      -8.159908      1.009175      6.666482
  H      -9.266799      2.388952      6.781215
  H     -10.590726      1.580314      4.850750
  H      -8.903138      1.741269      4.369604
  H     -10.010489     -0.334995      3.513136
  H     -10.264321     -0.902735      5.169085
  H      -7.525333     -0.330168      3.897883
  H      -7.789753     -0.914996      5.556542
  H      -9.687053     -2.383596      2.619179
  H      -8.141150     -1.679630      2.082323
  H      -8.820160     -4.176823      1.358481
  H      -7.140232     -3.798852      1.749129
  H      -8.019636     -5.890229      2.910671
  H      -9.139318     -4.870287      3.801147
  H      -8.523388     -4.350678      5.895039
  H      -5.624817     -4.645346      6.664098
  H      -6.858897     -3.595798      7.351790
  H      -7.154145     -5.241653      9.053198
  H      -6.109173     -6.358220      8.169400
  H      -9.122188     -5.952948      7.809058
  H      -8.243007     -7.491907      7.932283
  H      -8.885657     -6.720279      5.450414
  H      -7.170588     -7.090585      5.746381
  H      -6.519485     -2.631546      5.311434
  H      -6.174196     -2.710783      3.591592
  H      -3.615361     -1.610050     10.212906
  H      -3.835678     -1.130466     11.905290
  H      -2.215677     -1.548150     11.302667
  H      -4.581201     -3.512372     11.583380
  H      -3.218764     -3.403927     12.694961
  H      -1.650467     -4.003656     10.779961
  H      -2.789066     -5.271169     11.256646
  H      -3.201893     -3.332164      8.909383
  H      -4.281754     -4.671055      9.336203
  H      -3.580564     -6.948464      8.557068
  H      -2.333591     -6.782320      9.824860
  H      -0.531693     -7.167736      8.212006
  H      -1.710660     -8.479507      8.078920
  H      -2.729383     -7.530397      6.102026
  H      -0.978205     -7.627240      5.839475
  H       0.206019     -5.647063      5.316902
  H      -1.315843     -3.041949      5.508149
  H      -0.323720     -3.649077      4.186379
  H       1.749868     -3.149435      5.434228
  H       0.729329     -1.729435      5.759253
  H      -0.072015     -2.732491      7.869875
  H       1.674220     -3.049123      7.917900
  H       1.363373     -5.346716      7.233232
  H      -0.131213     -5.089696      8.161467
  H      -3.756473     -5.228205      6.843085
  H      -2.694796     -3.821073      6.922057
  N      -4.053931     -3.075939      5.198601
147
Coordinates from ORCA-job /scratch/magstr/orcajob__5658528-8hxt/orca E -6408.631798368638
  N      -3.465306     -3.275474      2.323434
  C      -3.910281     -4.010480      1.118210
  C      -3.388896     -5.440292      1.076458
  N      -3.774940     -6.155278      2.290773
  C      -5.124438     -6.719756      2.287171
  C      -5.730503     -6.524970      3.671294
  N      -5.739916     -5.097418      4.024128
  Mo     -3.903466     -4.261211      4.030229
  N      -2.451156     -5.480421      4.704873
  C      -1.753789     -6.214742      3.634824
  C      -2.741575     -7.042515      2.824817
  H      -0.982807     -6.883290      4.041688
  H      -1.225956     -5.513822      2.961308
  H      -3.220501     -7.773192      3.491849
  H      -2.228040     -7.603925      2.018831
  H      -6.738596     -6.958559      3.686745
  H      -5.141580     -7.100045      4.409033
  H      -5.733446     -6.168258      1.555956
  H      -5.119457     -7.787841      1.991060
  H      -3.570610     -3.507852      0.201042
  H      -5.015426     -4.026789      1.058675
  H      -2.291934     -5.418257      1.028404
  H      -3.753700     -5.955912      0.166200
  C      -4.301525      3.972306     -1.145408
  C      -4.352563      2.515330     -0.690191
  C      -5.495654      2.236895      0.286010
  C      -5.591842      0.773479      0.717014
  N      -4.390526      0.273576      1.386487
  C      -4.242409      0.823945      2.731554
  C      -2.896109      0.418003      3.311158
  C      -2.698147     -1.103430      3.305351
  C      -3.124643     -1.831077      2.020661
  C      -1.983115     -1.813107      0.948175
  C      -0.828971     -2.816124      1.218632
  C       0.465213     -2.152004      0.687358
  C      -0.020681     -0.939598     -0.122473
  C      -1.248789     -0.487528      0.670865
  C      -4.418479     -1.181678      1.468397
  C      -9.140798      1.373933      6.489074
  C      -9.555925      1.188211      5.028318
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  C      -8.180788     -0.911313      4.552150
  N      -8.184213     -2.306197      4.123967
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  C      -8.136002     -4.849076      3.319233
  C      -7.051770     -4.506306      4.391115
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  C      -6.945703     -5.639765      8.074480
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  C      -7.955115     -6.391668      6.032149
  C      -6.904954     -2.959124      4.372447
  C      -3.398927     -1.910431     11.291379
  C      -3.526951     -3.385053     11.679040
  C      -2.707780     -4.337383     10.798593
  C      -3.220999     -4.404791      9.361797
  N      -2.397275     -5.226054      8.475307
  C      -2.519202     -6.652401      8.744558
  C      -1.535115     -7.427948      7.879959
  C      -1.733496     -7.116670      6.395900
  C      -1.793042     -5.602341      6.045068
  C      -0.373148     -4.955885      5.967232
  C      -0.377817     -3.563562      5.292738
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  C       0.734042     -3.246057      7.379605
  C       0.424123     -4.751581      7.298287
  C      -2.716375     -4.935859      7.080103
  H      -3.467828      4.150464     -1.840283
  H      -4.171314      4.649015     -0.286427
  H      -5.232560      4.263514     -1.656574
  H      -3.400500      2.234839     -0.213400
  H      -4.459584      1.851984     -1.566408
  H      -5.392711      2.891969      1.167482
  H      -6.457308      2.512798     -0.179957
  H      -6.492464      0.629310      1.359802
  H      -5.747203      0.153659     -0.182153
  H      -5.072632      0.465943      3.387968
  H      -4.313546      1.919943      2.685527
  H      -2.826988      0.771089      4.352343
  H      -2.112368      0.941619      2.747453
  H      -3.301214     -1.510032      4.126364
  H      -1.651303     -1.354571      3.540394
  H      -2.439298     -2.085917     -0.019396
  H      -1.019579     -3.770736      0.710309
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  H       1.080866     -1.800216      1.530283
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  H       0.742196     -0.154061     -0.225887
  H      -0.318880     -1.249028     -1.138740
  H      -0.897830     -0.037079      1.611058
  H      -1.882439      0.249259      0.160937
  H      -5.256972     -1.517311      2.120517
  H      -4.615682     -1.572656      0.459194
  H      -9.788232      0.786273      7.158746
  H      -8.103701      1.053245      6.663994
  H      -9.214933      2.428625      6.791689
  H     -10.563246      1.610747      4.882769
  H      -8.882939      1.772343      4.376678
  H      -9.995883     -0.308208      3.543191
  H     -10.231498     -0.869759      5.203801
  H      -7.503887     -0.298975      3.907265
  H      -7.756014     -0.884730      5.567037
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  H      -8.803185     -4.143483      1.370414
  H      -7.122278     -3.769048      1.758036
  H      -7.997444     -5.860791      2.919113
  H      -9.121805     -4.844669      3.808205
  H      -8.523150     -4.339586      5.893675
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  H      -3.778785     -1.717206     10.277775
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  H      -2.345718     -1.589583     11.317524
  H      -4.588852     -3.685434     11.647540
  H      -3.207086     -3.509973     12.726127
  H      -1.652871     -4.013625     10.780385
  H      -2.722411     -5.340788     11.253055
  H      -3.231475     -3.391683      8.932552
  H      -4.280024     -4.753137      9.363827
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  H      -2.318794     -6.840005      9.808695
  H      -0.509157     -7.186316      8.194646
  H      -1.673989     -8.508541      8.042315
  H      -2.697481     -7.547747      6.074890
  H      -0.944729     -7.618358      5.815750
  H       0.219806     -5.634297      5.331320
  H      -1.319298     -3.036669      5.511935
  H      -0.312591     -3.638590      4.198990
  H       1.748384     -3.130299      5.464043
  H       0.719061     -1.714603      5.779843
  H      -0.096738     -2.723234      7.883455
  H       1.650817     -3.028720      7.947126
  H       1.361493     -5.327588      7.256358
  H      -0.141234     -5.081947      8.174287
  H      -3.752777     -5.270620      6.844608
  H      -2.711970     -3.848507      6.941875
  N      -4.022042     -3.062217      5.194974
147
Coordinates from ORCA-job /scratch/magstr/orcajob__5658528-8hxt/orca E -6408.631877223827
  N      -3.480452     -3.265683      2.320566
  C      -3.920205     -4.005359      1.116387
  C      -3.394292     -5.432796      1.080043
  N      -3.775893     -6.145933      2.296350
  C      -5.124437     -6.712921      2.295648
  C      -5.728875     -6.516580      3.679889
  N      -5.740037     -5.089039      4.031854
  Mo     -3.904809     -4.250015      4.030565
  N      -2.448186     -5.465863      4.704031
  C      -1.750550     -6.199210      3.633774
  C      -2.738111     -7.030274      2.826462
  H      -0.977055     -6.865236      4.039910
  H      -1.224917     -5.497868      2.959065
  H      -3.212768     -7.762834      3.494356
  H      -2.225866     -7.589651      2.018263
  H      -6.735934     -6.952507      3.697303
  H      -5.137765     -7.089099      4.417888
  H      -5.734863     -6.163513      1.564126
  H      -5.117631     -7.781441      2.001340
  H      -3.579111     -3.506010      0.198564
  H      -5.025392     -4.025065      1.056275
  H      -2.297301     -5.408621      1.030676
  H      -3.757870     -5.951602      0.170985
  C      -4.249753      3.948317     -1.222219
  C      -4.322416      2.494831     -0.759268
  C      -5.467429      2.239781      0.220960
  C      -5.579232      0.782717      0.669586
  N      -4.387397      0.281065      1.354712
  C      -4.242344      0.845508      2.694851
  C      -2.903733      0.432819      3.288192
  C      -2.722641     -1.090875      3.299348
  C      -3.138314     -1.822692      2.014221
  C      -1.988466     -1.804234      0.951871
  C      -0.839206     -2.809027      1.231081
  C       0.457925     -2.153722      0.696035
  C      -0.019651     -0.930022     -0.103118
  C      -1.248915     -0.479132      0.688809
  C      -4.427049     -1.172709      1.451813
  C      -9.154843      1.367835      6.514979
  C      -9.573400      1.181561      5.055528
  C      -9.579826     -0.277005      4.583572
  C      -8.190419     -0.910922      4.571398
  N      -8.189824     -2.305112      4.141773
  C      -8.578323     -2.454073      2.732805
  C      -8.142623     -3.826005      2.203228
  C      -8.138638     -4.846353      3.336465
  C      -7.051583     -4.501293      4.404784
  C      -7.578550     -4.910858      5.808263
  C      -6.665856     -4.554701      7.007717
  C      -6.915136     -5.645573      8.080115
  C      -8.127845     -6.442472      7.569687
  C      -7.952390     -6.385409      6.050060
  C      -6.908104     -2.954314      4.387288
  C      -3.463972     -1.966797     11.341087
  C      -3.546635     -3.449846     11.707335
  C      -2.708842     -4.365463     10.806137
  C      -3.226402     -4.421725      9.370256
  N      -2.402327     -5.234491      8.476132
  C      -2.527577     -6.663050      8.730880
  C      -1.536937     -7.430284      7.866880
  C      -1.726205     -7.106928      6.384397
  C      -1.789199     -5.590496      6.043036
  C      -0.369400     -4.941588      5.958927
  C      -0.381441     -3.541752      5.299295
  C       0.802708     -2.791211      5.912745
  C       0.759393     -3.247379      7.373262
  C       0.446101     -4.751248      7.281386
  C      -2.713945     -4.930004      7.081948
  H      -3.416123      4.109607     -1.921128
  H      -4.105026      4.627194     -0.367354
  H      -5.177879      4.252276     -1.731061
  H      -3.373294      2.201716     -0.284176
  H      -4.442676      1.829210     -1.631968
  H      -5.357001      2.903964      1.094578
  H      -6.426401      2.520509     -0.247455
  H      -6.486118      0.653731      1.306347
  H      -5.732172      0.152775     -0.222830
  H      -5.079207      0.502248      3.350372
  H      -4.303186      1.941339      2.636206
  H      -2.837832      0.795383      4.326248
  H      -2.110541      0.941774      2.724102
  H      -3.341371     -1.484509      4.115112
  H      -1.682959     -1.352385      3.554794
  H      -2.436002     -2.072246     -0.020792
  H      -1.033871     -3.768377      0.733657
  H      -0.771108     -3.026932      2.305433
  H       1.083115     -1.816073      1.537677
  H       1.068292     -2.846659      0.099824
  H       0.747674     -0.147635     -0.195744
  H      -0.315310     -1.227172     -1.123657
  H      -0.900850     -0.039096      1.635228
  H      -1.877612      0.264654      0.182954
  H      -5.269149     -1.496022      2.105894
  H      -4.625539     -1.572632      0.446195
  H      -9.796313      0.775279      7.185970
  H      -8.115313      1.053378      6.686455
  H      -9.234489      2.421482      6.819527
  H     -10.582742      1.600101      4.912978
  H      -8.904732      1.768884      4.402398
  H     -10.014009     -0.316382      3.572062
  H     -10.237729     -0.879665      5.233335
  H      -7.519356     -0.294978      3.924200
  H      -7.761330     -0.883161      5.584369
  H      -9.671490     -2.348044      2.651031
  H      -8.124826     -1.646462      2.113874
  H      -8.811686     -4.141676      1.389243
  H      -7.130050     -3.765682      1.771894
  H      -7.999489     -5.858154      2.936853
  H      -9.123251     -4.843171      3.827662
  H      -8.513495     -4.331108      5.915420
  H      -5.614499     -4.533404      6.693286
  H      -6.896188     -3.551386      7.392126
  H      -7.075404     -5.226091      9.083511
  H      -6.039564     -6.311061      8.150112
  H      -9.065426     -5.936099      7.854063
  H      -8.170417     -7.467048      7.967664
  H      -8.843861     -6.705181      5.490602
  H      -7.121420     -7.051030      5.771419
  H      -6.502032     -2.602334      5.341217
  H      -6.154798     -2.676202      3.621986
  H      -3.867114     -1.767726     10.337790
  H      -4.031937     -1.349731     12.052326
  H      -2.419256     -1.618730     11.353621
  H      -4.599769     -3.779660     11.680085
  H      -3.214179     -3.581666     12.749645
  H      -1.662198     -4.016181     10.789284
  H      -2.696592     -5.376450     11.243445
  H      -3.240803     -3.404973      8.950014
  H      -4.284445     -4.772833      9.371967
  H      -3.568027     -7.010482      8.510450
  H      -2.336265     -6.860826      9.794829
  H      -0.513403     -7.191272      8.190435
  H      -1.676310     -8.512205      8.019325
  H      -2.685625     -7.540361      6.053179
  H      -0.931367     -7.600737      5.805997
  H       0.216064     -5.612258      5.308073
  H      -1.318150     -3.015235      5.537892
  H      -0.332224     -3.604568      4.203616
  H       1.748301     -3.116575      5.446044
  H       0.728195     -1.700677      5.788377
  H      -0.063777     -2.727866      7.892647
  H       1.683666     -3.037019      7.931068
  H       1.382315     -5.327551      7.220714
  H      -0.106926     -5.089288      8.161774
  H      -3.750230     -5.259501      6.838408
  H      -2.705620     -3.841616      6.953851
  N      -4.022528     -3.049475      5.192635
147
Coordinates from ORCA-job /scratch/magstr/orcajob__5658528-8hxt/orca E -6408.631932120462
  N      -3.479184     -3.259845      2.326941
  C      -3.909829     -3.998794      1.119163
  C      -3.380466     -5.424354      1.084903
  N      -3.767628     -6.139759      2.297685
  C      -5.117607     -6.703075      2.288748
  C      -5.727431     -6.510599      3.670729
  N      -5.736125     -5.084655      4.029401
  Mo     -3.899031     -4.249407      4.034550
  N      -2.445598     -5.470326      4.708947
  C      -1.746263     -6.203178      3.639099
  C      -2.733518     -7.029105      2.826303
  H      -0.976281     -6.872647      4.045657
  H      -1.215271     -5.502037      2.968349
  H      -3.211415     -7.763081      3.490256
  H      -2.221275     -7.586633      2.016851
  H      -6.735370     -6.944450      3.681595
  H      -5.140763     -7.087590      4.408953
  H      -5.722861     -6.148566      1.556843
  H      -5.112220     -7.770269      1.989927
  H      -3.563062     -3.499292      0.204011
  H      -5.014802     -4.020579      1.054016
  H      -2.283178     -5.398776      1.041623
  H      -3.737270     -5.941975      0.172251
  C      -4.275736      3.941668     -1.229754
  C      -4.344346      2.485021     -0.776438
  C      -5.494549      2.218660      0.194533
  C      -5.595396      0.761011      0.643871
  N      -4.408105      0.273777      1.347191
  C      -4.285395      0.842249      2.687906
  C      -2.949369      0.445953      3.298301
  C      -2.749873     -1.075898      3.310168
  C      -3.144460     -1.814860      2.021953
  C      -1.987754     -1.790490      0.966714
  C      -0.848502     -2.807628      1.238471
  C       0.450734     -2.170476      0.685127
  C      -0.016643     -0.924020     -0.085201
  C      -1.231961     -0.470649      0.726223
  C      -4.434873     -1.179651      1.447517
  C      -9.160530      1.363663      6.523988
  C      -9.565741      1.186497      5.059814
  C      -9.569320     -0.269366      4.579687
  C      -8.179909     -0.903478      4.572811
  N      -8.177823     -2.295301      4.136431
  C      -8.555499     -2.435924      2.723975
  C      -8.120816     -3.807460      2.192535
  C      -8.129337     -4.831534      3.322372
  C      -7.047620     -4.494201      4.398483
  C      -7.585579     -4.903846      5.798080
  C      -6.669499     -4.569456      7.002186
  C      -6.927369     -5.671514      8.060166
  C      -8.161284     -6.434687      7.551582
  C      -7.988452     -6.372317      6.031911
  C      -6.898574     -2.947831      4.386108
  C      -3.480311     -1.960229     11.347451
  C      -3.511614     -3.443263     11.721011
  C      -2.666764     -4.337471     10.805590
  C      -3.204474     -4.405651      9.377500
  N      -2.391898     -5.227349      8.480796
  C      -2.527657     -6.654151      8.740979
  C      -1.544249     -7.431607      7.878365
  C      -1.733378     -7.111952      6.395170
  C      -1.787083     -5.596374      6.048432
  C      -0.362935     -4.957665      5.962260
  C      -0.367355     -3.552877      5.314105
  C       0.832576     -2.821841      5.920088
  C       0.797383     -3.286121      7.378404
  C       0.461651     -4.784734      7.281483
  C      -2.705980     -4.925979      7.086285
  H      -3.439577      4.111095     -1.923600
  H      -4.137711      4.615646     -0.369977
  H      -5.202655      4.245269     -1.740867
  H      -3.396527      2.193527     -0.297648
  H      -4.456334      1.824815     -1.654286
  H      -5.398418      2.884506      1.068523
  H      -6.452277      2.489326     -0.282132
  H      -6.510161      0.621542      1.266849
  H      -5.726843      0.127784     -0.249538
  H      -5.124685      0.489124      3.334765
  H      -4.359125      1.936993      2.626688
  H      -2.902408      0.807197      4.337819
  H      -2.155138      0.965612      2.746315
  H      -3.371450     -1.476296      4.120147
  H      -1.710899     -1.325668      3.580396
  H      -2.431797     -2.040483     -0.012176
  H      -1.061359     -3.768863      0.752519
  H      -0.770882     -3.016830      2.314048
  H       1.102208     -1.861040      1.517389
  H       1.032420     -2.866154      0.064042
  H       0.761560     -0.151630     -0.169734
  H      -0.325902     -1.196329     -1.108524
  H      -0.870412     -0.057435      1.679505
  H      -1.853317      0.293148      0.241795
  H      -5.278785     -1.509424      2.096705
  H      -4.623393     -1.583830      0.441406
  H      -9.807702      0.766675      7.185437
  H      -8.122563      1.048471      6.703281
  H      -9.243212      2.415217      6.834707
  H     -10.573178      1.607048      4.910316
  H      -8.890543      1.776808      4.416245
  H      -9.997663     -0.303552      3.565529
  H     -10.231118     -0.875523      5.222129
  H      -7.504683     -0.284778      3.932638
  H      -7.757307     -0.880632      5.588562
  H      -9.647444     -2.324726      2.633739
  H      -8.093232     -1.627363      2.112668
  H      -8.784979     -4.117551      1.372457
  H      -7.104737     -3.749209      1.768964
  H      -7.991606     -5.842565      2.920554
  H      -9.117233     -4.825789      3.806813
  H      -8.509465     -4.307130      5.906208
  H      -5.617378     -4.548106      6.690086
  H      -6.896518     -3.570235      7.399310
  H      -7.064346     -5.265689      9.072561
  H      -6.065883     -6.356968      8.106521
  H      -9.084847     -5.906549      7.842245
  H      -8.227754     -7.460157      7.943831
  H      -8.887199     -6.670636      5.472366
  H      -7.171866     -7.053163      5.748546
  H      -6.496388     -2.600128      5.343316
  H      -6.140968     -2.668682      3.625462
  H      -3.919144     -1.776047     10.356307
  H      -4.042645     -1.355654     12.073679
  H      -2.445565     -1.584063     11.327010
  H      -4.554888     -3.803801     11.717138
  H      -3.153149     -3.561382     12.756326
  H      -1.628828     -3.964384     10.773463
  H      -2.624441     -5.348046     11.241718
  H      -3.224809     -3.392286      8.949357
  H      -4.262184     -4.757090      9.396633
  H      -3.570784     -6.994495      8.523538
  H      -2.336690     -6.849668      9.805312
  H      -0.518473     -7.199574      8.199639
  H      -1.691610     -8.511921      8.034710
  H      -2.695489     -7.541258      6.066518
  H      -0.942223     -7.612431      5.817729
  H       0.213620     -5.627165      5.302569
  H      -1.294756     -3.018002      5.568704
  H      -0.332174     -3.607246      4.217629
  H       1.769093     -3.157588      5.442508
  H       0.772374     -1.729658      5.802370
  H      -0.012838     -2.757653      7.908910
  H       1.730005     -3.092438      7.928229
  H       1.389124     -5.374143      7.213411
  H      -0.091654     -5.118860      8.163189
  H      -3.744165     -5.250803      6.845253
  H      -2.691762     -3.838155      6.953721
  N      -4.017385     -3.054005      5.199843
147
Coordinates from ORCA-job /scratch/magstr/orcajob__5658528-8hxt/orca E -6408.631981625985
  N      -3.482054     -3.253934      2.332732
  C      -3.912418     -3.989145      1.122490
  C      -3.385357     -5.415816      1.083642
  N      -3.771656     -6.135060      2.294547
  C      -5.123358     -6.694927      2.286101
  C      -5.729576     -6.506186      3.670276
  N      -5.733618     -5.081476      4.034124
  Mo     -3.893407     -4.253005      4.036955
  N      -2.444288     -5.482893      4.704918
  C      -1.747931     -6.213857      3.631486
  C      -2.740093     -7.031621      2.816579
  H      -0.980422     -6.888604      4.033463
  H      -1.214506     -5.512081      2.963208
  H      -3.219664     -7.766446      3.478405
  H      -2.232328     -7.587705      2.003400
  H      -6.738467     -6.937596      3.681487
  H      -5.142707     -7.087748      4.404955
  H      -5.728632     -6.136044      1.557588
  H      -5.121191     -7.760909      1.983249
  H      -3.564037     -3.487740      0.208802
  H      -5.017342     -4.008993      1.057188
  H      -2.288228     -5.391986      1.038706
  H      -3.743908     -5.929677      0.169357
  C      -4.257379      3.917921     -1.278113
  C      -4.334190      2.464774     -0.814859
  C      -5.487795      2.210942      0.155309
  C      -5.592982      0.758298      0.619191
  N      -4.409177      0.275754      1.331692
  C      -4.288420      0.857737      2.666665
  C      -2.956626      0.461522      3.286598
  C      -2.765472     -1.060943      3.314122
  C      -3.149470     -1.807837      2.027805
  C      -1.988482     -1.781623      0.976807
  C      -0.836204     -2.778202      1.266471
  C       0.451684     -2.142904      0.683465
  C      -0.031259     -0.905297     -0.091859
  C      -1.247045     -0.456599      0.721435
  C      -4.438805     -1.176739      1.446321
  C      -9.154130      1.355874      6.555681
  C      -9.560529      1.187419      5.090780
  C      -9.563489     -0.265630      4.602117
  C      -8.173472     -0.898564      4.589763
  N      -8.171635     -2.288666      4.148353
  C      -8.550181     -2.424475      2.735724
  C      -8.117409     -3.795256      2.200467
  C      -8.127878     -4.821704      3.328175
  C      -7.043761     -4.488972      4.403237
  C      -7.576224     -4.900007      5.804074
  C      -6.668648     -4.534714      7.006508
  C      -6.885592     -5.644654      8.064392
  C      -8.107306     -6.435149      7.569065
  C      -7.946581     -6.375513      6.047726
  C      -6.892348     -2.942673      4.394652
  C      -3.555099     -1.983358     11.327719
  C      -3.529934     -3.463413     11.713467
  C      -2.667834     -4.335258     10.792893
  C      -3.213763     -4.420471      9.368746
  N      -2.397314     -5.240881      8.474295
  C      -2.529018     -6.667857      8.737404
  C      -1.543539     -7.444758      7.876460
  C      -1.733437     -7.127778      6.392897
  C      -1.788166     -5.612486      6.045079
  C      -0.366289     -4.970286      5.969213
  C      -0.370257     -3.563091      5.327847
  C       0.830998     -2.837500      5.937406
  C       0.792877     -3.305565      7.394713
  C       0.447914     -4.802153      7.295149
  C      -2.711841     -4.944249      7.079217
  H      -3.419660      4.078065     -1.972251
  H      -4.116512      4.597007     -0.422875
  H      -5.182137      4.222940     -1.792211
  H      -3.388796      2.172383     -0.331777
  H      -4.447603      1.799149     -1.688378
  H      -5.392536      2.885198      1.022919
  H      -6.443310      2.479110     -0.327082
  H      -6.510227      0.627051      1.240137
  H      -5.722064      0.115826     -0.267876
  H      -5.131165      0.515024      3.314585
  H      -4.356977      1.952050      2.593456
  H      -2.913138      0.832438      4.322828
  H      -2.157239      0.971658      2.733533
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  H      -2.425530     -2.050543     -0.000412
  H      -1.042704     -3.756598      0.813804
  H      -0.746812     -2.952150      2.347497
  H       1.118545     -1.825136      1.499978
  H       1.022915     -2.843250      0.057972
  H       0.740023     -0.127029     -0.185152
  H      -0.342868     -1.186626     -1.111900
  H      -0.886257     -0.032140      1.670273
  H      -1.877700      0.296609      0.232655
  H      -5.283865     -1.498896      2.098164
  H      -4.628165     -1.590000      0.444168
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  H      -9.236726      2.405473      6.872900
  H     -10.568434      1.608038      4.944877
  H      -8.886491      1.782118      4.450115
  H      -9.993238     -0.294564      3.588426
  H     -10.223790     -0.876100      5.241959
  H      -7.500294     -0.277171      3.950229
  H      -7.748871     -0.879030      5.604729
  H      -9.642017     -2.311831      2.646549
  H      -8.087246     -1.614617      2.126518
  H      -8.781911     -4.102250      1.379520
  H      -7.101035     -3.737317      1.777642
  H      -7.993812     -5.832359      2.924644
  H      -9.115103     -4.813417      3.813883
  H      -8.513248     -4.323021      5.905383
  H      -5.618601     -4.475023      6.693144
  H      -6.931466     -3.544638      7.404596
  H      -7.016812     -5.245200      9.080050
  H      -6.007411     -6.310169      8.095567
  H      -9.039273     -5.924679      7.864490
  H      -8.149531     -7.460107      7.965949
  H      -8.842420     -6.694947      5.495307
  H      -7.117915     -7.040795      5.761850
  H      -6.489219     -2.597982      5.352639
  H      -6.135765     -2.662035      3.633773
  H      -4.017378     -1.822400     10.343145
  H      -4.124545     -1.391881     12.059167
  H      -2.534130     -1.572894     11.286053
  H      -4.560096     -3.859572     11.726951
  H      -3.152660     -3.560949     12.744203
  H      -1.640590     -3.934588     10.752957
  H      -2.595477     -5.343675     11.229849
  H      -3.247848     -3.410569      8.933318
  H      -4.267289     -4.783854      9.396967
  H      -3.571511     -7.011518      8.520741
  H      -2.337750     -6.860946      9.802030
  H      -0.518352     -7.209485      8.197482
  H      -1.688278     -8.525224      8.034426
  H      -2.695635     -7.558083      6.065798
  H      -0.942297     -7.628737      5.815985
  H       0.216175     -5.635233      5.310292
  H      -1.296975     -3.028891      5.586280
  H      -0.336012     -3.612469      4.231441
  H       1.766762     -3.175316      5.459776
  H       0.774794     -1.744807      5.822552
  H      -0.013919     -2.773274      7.926436
  H       1.726630     -3.118964      7.945001
  H       1.371654     -5.398115      7.235552
  H      -0.115859     -5.132387      8.172014
  H      -3.747507     -5.275342      6.836712
  H      -2.702821     -3.856617      6.943800
  N      -4.004122     -3.064457      5.210988
147
Coordinates from ORCA-job /scratch/magstr/orcajob__5658528-8hxt/orca E -6408.632044606530
  N      -3.478040     -3.259945      2.322651
  C      -3.903919     -3.999438      1.113520
  C      -3.379426     -5.427352      1.083644
  N      -3.771191     -6.138730      2.297610
  C      -5.123918     -6.696588      2.287608
  C      -5.733172     -6.503058      3.669856
  N      -5.734979     -5.077136      4.029432
  Mo     -3.893524     -4.250244      4.031002
  N      -2.444640     -5.477635      4.705212
  C      -1.749460     -6.216076      3.636553
  C      -2.743429     -7.035624      2.826152
  H      -0.984168     -6.891073      4.042822
  H      -1.213838     -5.519348      2.964577
  H      -3.226174     -7.764265      3.492552
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  H      -6.743218     -6.931900      3.679401
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  H      -5.726828     -6.138873      1.556231
  H      -5.122634     -7.763403      1.987685
  H      -3.550666     -3.502382      0.199064
  H      -5.008372     -4.017966      1.043024
  H      -2.282088     -5.405538      1.041886
  H      -3.736073     -5.945930      0.171269
  C      -4.252308      3.928916     -1.268306
  C      -4.324160      2.473326     -0.811733
  C      -5.483507      2.208516      0.148579
  C      -5.584634      0.753022      0.603898
  N      -4.401332      0.270835      1.317553
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  C      -2.955101      0.454197      3.277108
  C      -2.763228     -1.068129      3.304489
  C      -3.142700     -1.814727      2.016797
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  C      -0.823156     -2.783264      1.278810
  C       0.466127     -2.153891      0.692584
  C      -0.013092     -0.919203     -0.090177
  C      -1.235568     -0.467505      0.711587
  C      -4.429346     -1.182163      1.429613
  C      -9.155818      1.339312      6.600192
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  C      -9.566839     -0.263409      4.631545
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  N      -8.175384     -2.283917      4.163400
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  C      -8.131760     -4.814308      3.332615
  C      -7.043765     -4.484453      4.404377
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  C      -6.893675     -2.937546      4.399372
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  C      -3.554539     -3.455376     11.708590
  C      -2.682678     -4.321229     10.791431
  C      -3.221967     -4.408856      9.364764
  N      -2.399603     -5.227864      8.474312
  C      -2.531038     -6.654877      8.737954
  C      -1.543454     -7.432114      7.879955
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  C      -1.787664     -5.603003      6.045101
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  C       0.838055     -2.834263      5.906731
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  C       0.448845     -4.782459      7.287924
  C      -2.710754     -4.932154      7.078263
  H      -3.410644      4.096708     -1.955934
  H      -4.121324      4.605219     -0.409257
  H      -5.175163      4.230836     -1.787758
  H      -3.380865      2.184754     -0.322264
  H      -4.426725      1.810560     -1.688785
  H      -5.397894      2.878465      1.020621
  H      -6.436751      2.474767     -0.339396
  H      -6.503436      0.615200      1.221526
  H      -5.708461      0.114549     -0.286860
  H      -5.129483      0.506210      3.298367
  H      -4.353894      1.944995      2.581545
  H      -2.916368      0.824907      4.313581
  H      -2.153535      0.964877      2.727588
  H      -3.399170     -1.459707      4.107676
  H      -1.730279     -1.320935      3.594898
  H      -2.405908     -2.070033     -0.005115
  H      -1.026510     -3.768502      0.839872
  H      -0.737273     -2.941379      2.362616
  H       1.134427     -1.834551      1.507373
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  H       0.758260     -0.140653     -0.181047
  H      -0.316980     -1.204493     -1.111450
  H      -0.882781     -0.034034      1.659545
  H      -1.864340      0.279909      0.211630
  H      -5.277459     -1.505771      2.076455
  H      -4.613735     -1.593554      0.425993
  H      -9.803284      0.733711      7.253479
  H      -8.118311      1.019166      6.773362
  H      -9.235566      2.386265      6.926932
  H     -10.571675      1.606934      4.993316
  H      -8.890375      1.786010      4.498299
  H      -9.998703     -0.283172      3.618520
  H     -10.225398     -0.880222      5.267169
  H      -7.506768     -0.270812      3.969590
  H      -7.746927     -0.879385      5.623163
  H      -9.654614     -2.305286      2.670163
  H      -8.105204     -1.601743      2.143358
  H      -8.795465     -4.088065      1.389564
  H      -7.113889     -3.720922      1.783036
  H      -7.998145     -5.823070      2.924047
  H      -9.116671     -4.809840      3.823110
  H      -8.502445     -4.313604      5.916150
  H      -5.606065     -4.507593      6.687136
  H      -6.904993     -3.571638      7.416938
  H      -6.993960     -5.290722      9.073534
  H      -6.006971     -6.356348      8.067379
  H      -9.035347     -5.929382      7.865331
  H      -8.164842     -7.477363      7.943195
  H      -8.866592     -6.675055      5.486430
  H      -7.145209     -7.048310      5.735826
  H      -6.483845     -2.594680      5.355112
  H      -6.143649     -2.654076      3.633442
  H      -4.056115     -1.826341     10.329399
  H      -4.176431     -1.389831     12.043042
  H      -2.580306     -1.553973     11.277934
  H      -4.580275     -3.862998     11.723262
  H      -3.176303     -3.544503     12.739722
  H      -1.657771     -3.914100     10.756425
  H      -2.606126     -5.329771     11.227490
  H      -3.257075     -3.399365      8.928592
  H      -4.274650     -4.775211      9.388413
  H      -3.572726     -6.999117      8.518653
  H      -2.342581     -6.847245      9.803288
  H      -0.518827     -7.194933      8.201509
  H      -1.687110     -8.512499      8.039635
  H      -2.695218     -7.548226      6.069486
  H      -0.941753     -7.619995      5.819684
  H       0.216705     -5.631400      5.310175
  H      -1.293258     -3.020158      5.572389
  H      -0.344252     -3.617397      4.214517
  H       1.769227     -3.182327      5.427363
  H       0.787799     -1.742546      5.781265
  H       0.005174     -2.743392      7.899728
  H       1.743253     -3.101232      7.911882
  H       1.367978     -5.386263      7.236618
  H      -0.118257     -5.096958      8.168421
  H      -3.746913     -5.260700      6.834677
  H      -2.699208     -3.844709      6.942225
  N      -4.004644     -3.054977      5.199640
147
Coordinates from ORCA-job /scratch/magstr/orcajob__5658528-8hxt/orca E -6408.632087679880
  N      -3.470749     -3.259982      2.322147
  C      -3.893773     -4.003586      1.114605
  C      -3.367593     -5.430941      1.089586
  N      -3.760572     -6.138066      2.305475
  C      -5.114178     -6.694348      2.295661
  C      -5.724658     -6.497919      3.677010
  N      -5.722906     -5.071792      4.036373
  Mo     -3.880397     -4.246338      4.034587
  N      -2.431870     -5.474368      4.710245
  C      -1.737946     -6.216104      3.643272
  C      -2.734154     -7.035746      2.835510
  H      -0.973970     -6.891894      4.050995
  H      -1.200908     -5.522055      2.969586
  H      -3.218070     -7.761313      3.504375
  H      -2.229367     -7.602368      2.027737
  H      -6.736029     -6.923431      3.684810
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  H      -5.715904     -6.137176      1.562905
  H      -5.113821     -7.761638      1.997356
  H      -3.540070     -3.508547      0.199146
  H      -4.998069     -4.023889      1.042882
  H      -2.270105     -5.408087      1.049137
  H      -3.722453     -5.953037      0.178560
  C      -4.288322      3.910326     -1.297770
  C      -4.351536      2.457030     -0.832629
  C      -5.509260      2.190790      0.129247
  C      -5.602456      0.737275      0.592033
  N      -4.415130      0.263929      1.305086
  C      -4.295320      0.853386      2.636216
  C      -2.964146      0.461249      3.260289
  C      -2.772578     -1.060643      3.298444
  C      -3.146324     -1.812747      2.013112
  C      -1.981363     -1.783927      0.968016
  C      -0.826343     -2.771950      1.268726
  C       0.455639     -2.149046      0.659093
  C      -0.028132     -0.903851     -0.105144
  C      -1.243800     -0.457174      0.709582
  C      -4.437830     -1.188607      1.427013
  C      -9.129299      1.342780      6.618772
  C      -9.525230      1.202679      5.147970
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  N      -8.151409     -2.269270      4.167722
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  C      -8.107147     -3.765650      2.211208
  C      -8.116859     -4.798834      3.333231
  C      -7.030784     -4.474717      4.408812
  C      -7.568468     -4.886559      5.808068
  C      -6.647846     -4.558072      7.012151
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  C      -8.132710     -6.425035      7.560520
  C      -7.981841     -6.352833      6.038526
  C      -6.872830     -2.928903      4.404502
  C      -3.689875     -2.026313     11.334383
  C      -3.595992     -3.503090     11.722522
  C      -2.699401     -4.337754     10.800073
  C      -3.230754     -4.425050      9.370275
  N      -2.397853     -5.235489      8.481309
  C      -2.527186     -6.663947      8.737757
  C      -1.534397     -7.435631      7.881105
  C      -1.720993     -7.117276      6.397519
  C      -1.776429     -5.601691      6.051074
  C      -0.354797     -4.960492      5.972034
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  C       0.860648     -2.841901      5.903082
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  C       0.458717     -4.780309      7.296734
  C      -2.702368     -4.934588      7.084732
  H      -3.448269      4.078845     -1.987217
  H      -4.160378      4.592468     -0.442875
  H      -5.213305      4.203995     -1.818243
  H      -3.406589      2.177143     -0.341327
  H      -4.449945      1.788416     -1.705706
  H      -5.427279      2.865639      0.997902
  H      -6.463932      2.449583     -0.359930
  H      -6.519118      0.598668      1.212608
  H      -5.725467      0.093194     -0.294846
  H      -5.138263      0.514078      3.285972
  H      -4.364028      1.947342      2.556252
  H      -2.924444      0.839482      4.294005
  H      -2.162749      0.967651      2.706297
  H      -3.412973     -1.448172      4.100527
  H      -1.741337     -1.311978      3.596067
  H      -2.412428     -2.059171     -0.010465
  H      -1.035595     -3.763194      0.846647
  H      -0.726291     -2.914586      2.353334
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  H       0.744318     -0.126145     -0.193711
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  H      -0.884588     -0.029762      1.658074
  H      -1.875988      0.293348      0.218553
  H      -5.282480     -1.510520      2.079457
  H      -4.625452     -1.606641      0.426855
  H      -9.787475      0.737659      7.261728
  H      -8.096023      1.012860      6.798893
  H      -9.203377      2.387891      6.952700
  H     -10.529370      1.632372      5.002065
  H      -8.842920      1.804394      4.522712
  H      -9.958306     -0.251561      3.618025
  H     -10.200036     -0.859422      5.260646
  H      -7.470186     -0.259532      3.982075
  H      -7.721964     -0.871115      5.632811
  H      -9.627777     -2.281794      2.671444
  H      -8.074431     -1.584266      2.148658
  H      -8.773636     -4.066618      1.389636
  H      -7.091399     -3.707252      1.787303
  H      -7.985698     -5.807536      2.923461
  H      -9.103093     -4.791897      3.821071
  H      -8.488569     -4.284407      5.918294
  H      -5.598070     -4.513487      6.696113
  H      -6.890929     -3.569608      7.426886
  H      -6.985975     -5.295465      9.077937
  H      -6.024346     -6.371851      8.058863
  H      -9.045350     -5.888164      7.869466
  H      -8.204465     -7.452837      7.945810
  H      -8.891513     -6.637412      5.489579
  H      -7.177270     -7.041183      5.739259
  H      -6.461999     -2.588237      5.360546
  H      -6.121255     -2.648726      3.638939
  H      -4.157279     -1.889525     10.348743
  H      -4.288462     -1.461115     12.063475
  H      -2.689544     -1.567220     11.294235
  H      -4.607385     -3.945070     11.740124
  H      -3.210941     -3.581779     12.751960
  H      -1.684677     -3.905290     10.773223
  H      -2.599403     -5.348620     11.226020
  H      -3.271794     -3.414600      8.937266
  H      -4.280664     -4.799646      9.387169
  H      -3.566917     -7.008851      8.511158
  H      -2.344232     -6.860771      9.803332
  H      -0.511389     -7.196139      8.206248
  H      -1.675179     -8.516898      8.037164
  H      -2.682475     -7.547615      6.068030
  H      -0.928389     -7.617418      5.821452
  H       0.229287     -5.631724      5.320345
  H      -1.273929     -3.015363      5.582061
  H      -0.336707     -3.621749      4.219783
  H       1.786719     -3.199844      5.421005
  H       0.818811     -1.750355      5.772874
  H       0.038016     -2.733303      7.899135
  H       1.772396     -3.107773      7.905274
  H       1.371162     -5.394705      7.253159
  H      -0.114930     -5.081776      8.177563
  H      -3.737861     -5.261345      6.835865
  H      -2.690068     -3.846737      6.953192
  N      -3.989801     -3.048013      5.199845
147
Coordinates from ORCA-job /scratch/magstr/orcajob__5658528-8hxt/orca E -6408.632095246053
  N      -3.476002     -3.258016      2.322342
  C      -3.895483     -4.001883      1.113909
  C      -3.368395     -5.428912      1.090198
  N      -3.762531     -6.135382      2.306137
  C      -5.117095     -6.689946      2.294845
  C      -5.728585     -6.494307      3.675918
  N      -5.723066     -5.069065      4.038749
  Mo     -3.879263     -4.245933      4.035420
  N      -2.432171     -5.477054      4.709850
  C      -1.739360     -6.220115      3.643077
  C      -2.737929     -7.036435      2.834627
  H      -0.978008     -6.898708      4.050990
  H      -1.198973     -5.527856      2.970217
  H      -3.223413     -7.761074      3.503293
  H      -2.235284     -7.603704      2.025928
  H      -6.741501     -6.916194      3.680579
  H      -5.152573     -7.082049      4.414261
  H      -5.717568     -6.131303      1.562181
  H      -5.117677     -7.756888      1.995324
  H      -3.540623     -3.506602      0.199114
  H      -4.999705     -4.023385      1.040201
  H      -2.270773     -5.405398      1.051282
  H      -3.721556     -5.951833      0.179044
  C      -4.274827      3.906689     -1.315618
  C      -4.338998      2.453799     -0.849258
  C      -5.504627      2.186072      0.102689
  C      -5.597653      0.733437      0.568031
  N      -4.414061      0.264033      1.289812
  C      -4.301077      0.859952      2.618483
  C      -2.975652      0.466776      3.254130
  C      -2.788694     -1.055259      3.300546
  C      -3.150401     -1.810695      2.014016
  C      -1.977938     -1.785232      0.978116
  C      -0.834408     -2.783019      1.282664
  C       0.448565     -2.187235      0.647564
  C      -0.019406     -0.921244     -0.094147
  C      -1.223893     -0.465704      0.732110
  C      -4.437840     -1.188109      1.417362
  C      -9.122138      1.330932      6.658601
  C      -9.508759      1.207682      5.183827
  C      -9.520474     -0.231471      4.655525
  C      -8.135800     -0.876641      4.638525
  N      -8.144733     -2.261802      4.181733
  C      -8.529769     -2.381836      2.769029
  C      -8.104732     -3.749286      2.218250
  C      -8.116423     -4.787787      3.335662
  C      -7.029763     -4.470848      4.412842
  C      -7.565973     -4.885273      5.811798
  C      -6.644487     -4.553579      7.015111
  C      -6.859884     -5.685999      8.047704
  C      -8.115305     -6.428886      7.565270
  C      -7.976863     -6.352453      6.042159
  C      -6.867639     -2.925794      4.415706
  C      -3.808864     -2.061842     11.324189
  C      -3.621844     -3.526275     11.725124
  C      -2.696166     -4.318571     10.794188
  C      -3.234871     -4.428780      9.368692
  N      -2.391942     -5.231064      8.481265
  C      -2.507998     -6.660279      8.740608
  C      -1.511432     -7.425791      7.882684
  C      -1.707122     -7.113528      6.398910
  C      -1.772765     -5.599244      6.049265
  C      -0.355384     -4.950406      5.965064
  C      -0.362875     -3.553686      5.302989
  C       0.860478     -2.835156      5.874793
  C       0.840937     -3.270379      7.342815
  C       0.459357     -4.761835      7.287827
  C      -2.700446     -4.935976      7.084150
  H      -3.429615      4.075929     -1.998575
  H      -4.155017      4.590155     -0.460594
  H      -5.196126      4.197954     -1.843978
  H      -3.397832      2.176652     -0.349208
  H      -4.428248      1.783951     -1.722362
  H      -5.432854      2.863152      0.970532
  H      -6.455527      2.440862     -0.395821
  H      -6.517968      0.594588      1.183204
  H      -5.713484      0.086479     -0.317748
  H      -5.149269      0.526836      3.264698
  H      -4.365636      1.953697      2.532255
  H      -2.943716      0.849553      4.286504
  H      -2.168170      0.968498      2.704937
  H      -3.439516     -1.438831      4.096258
  H      -1.761993     -1.308360      3.612193
  H      -2.403649     -2.051036     -0.005458
  H      -1.060877     -3.780619      0.885665
  H      -0.723521     -2.901945      2.369126
  H       1.167903     -1.912100      1.434182
  H       0.959773     -2.899695     -0.015248
  H       0.765580     -0.155405     -0.175167
  H      -0.341816     -1.172348     -1.118626
  H      -0.854815     -0.055188      1.684392
  H      -1.846691      0.299554      0.251892
  H      -5.286793     -1.507221      2.065693
  H      -4.620029     -1.609076      0.417373
  H      -9.788349      0.723454      7.290972
  H      -8.092091      0.993135      6.842703
  H      -9.192365      2.373136      7.002310
  H     -10.509854      1.643748      5.035784
  H      -8.819544      1.812499      4.569210
  H      -9.940858     -0.229975      3.637418
  H     -10.191838     -0.852703      5.273279
  H      -7.455746     -0.253618      4.007714
  H      -7.713416     -0.873200      5.654641
  H      -9.621605     -2.263746      2.685968
  H      -8.066781     -1.567710      2.165674
  H      -8.772237     -4.044717      1.395529
  H      -7.088908     -3.691044      1.794295
  H      -7.987188     -5.794968      2.921318
  H      -9.102676     -4.781169      3.823483
  H      -8.487053     -4.284820      5.922311
  H      -5.596480     -4.490606      6.696326
  H      -6.901635     -3.572306      7.438577
  H      -6.946865     -5.313672      9.078337
  H      -6.000502     -6.376972      8.031259
  H      -9.024469     -5.891550      7.883703
  H      -8.184723     -7.457780      7.948093
  H      -8.890822     -6.635461      5.499561
  H      -7.175171     -7.040757      5.735256
  H      -6.456434     -2.590602      5.373497
  H      -6.115423     -2.644012      3.651598
  H      -4.301715     -1.964045     10.346391
  H      -4.426155     -1.524630     12.058846
  H      -2.838413     -1.544727     11.260457
  H      -4.605616     -4.025418     11.765892
  H      -3.214103     -3.571671     12.747819
  H      -1.702020     -3.841186     10.759504
  H      -2.547295     -5.324465     11.217646
  H      -3.298973     -3.423161      8.927643
  H      -4.276816     -4.824264      9.395363
  H      -3.545604     -7.013856      8.517043
  H      -2.321164     -6.853488      9.806240
  H      -0.489297     -7.176052      8.202911
  H      -1.641936     -8.507766      8.042507
  H      -2.667859     -7.550310      6.075596
  H      -0.914388     -7.610831      5.820605
  H       0.231656     -5.620491      5.314470
  H      -1.277860     -3.006289      5.577637
  H      -0.356364     -3.619489      4.206989
  H       1.780639     -3.200078      5.386556
  H       0.821904     -1.744322      5.737936
  H       0.057566     -2.707215      7.877671
  H       1.789464     -3.092266      7.870124
  H       1.366693     -5.384142      7.252761
  H      -0.118212     -5.048895      8.170995
  H      -3.734215     -5.270081      6.837863
  H      -2.695813     -3.848402      6.949913
  N      -3.986280     -3.048911      5.201157
147
Coordinates from ORCA-job /scratch/magstr/orcajob__5658528-8hxt/orca E -6408.632129726454
  N      -3.459203     -3.265631      2.323041
  C      -3.881490     -4.008064      1.115015
  C      -3.359214     -5.437013      1.092598
  N      -3.758944     -6.140736      2.308207
  C      -5.115802     -6.689206      2.292742
  C      -5.730657     -6.491704      3.671938
  N      -5.718665     -5.066879      4.035533
  Mo     -3.870754     -4.252041      4.036154
  N      -2.429653     -5.488471      4.714125
  C      -1.738623     -6.236217      3.649495
  C      -2.740106     -7.047194      2.839197
  H      -0.982524     -6.919171      4.059569
  H      -1.192192     -5.547887      2.977529
  H      -3.230855     -7.768581      3.507519
  H      -2.239082     -7.617630      2.031731
  H      -6.746297     -6.907315      3.672060
  H      -5.161196     -7.084005      4.411806
  H      -5.711730     -6.127367      1.558796
  H      -5.120288     -7.755904      1.992483
  H      -3.525194     -3.514437      0.200005
  H      -4.985919     -4.026040      1.040968
  H      -2.261496     -5.417202      1.056393
  H      -3.712276     -5.959541      0.181288
  C      -4.312880      3.899752     -1.301607
  C      -4.364916      2.445214     -0.838799
  C      -5.528965      2.165202      0.111674
  C      -5.608868      0.711072      0.575000
  N      -4.420378      0.250502      1.294229
  C      -4.309933      0.846855      2.622908
  C      -2.981905      0.462035      3.257939
  C      -2.784173     -1.058421      3.302635
  C      -3.141603     -1.815822      2.015585
  C      -1.970654     -1.778511      0.977625
  C      -0.806039     -2.748619      1.289906
  C       0.460686     -2.139228      0.634457
  C      -0.034514     -0.886833     -0.112835
  C      -1.242884     -0.447106      0.716249
  C      -4.433868     -1.201858      1.421046
  C      -9.120176      1.327200      6.670797
  C      -9.497650      1.213831      5.192824
  C      -9.510208     -0.222158      4.655910
  C      -8.126634     -0.869742      4.640961
  N      -8.136277     -2.253431      4.179767
  C      -8.519679     -2.368440      2.766312
  C      -8.093037     -3.733665      2.211510
  C      -8.108008     -4.776441      3.325011
  C      -7.024376     -4.464238      4.406370
  C      -7.567388     -4.881323      5.801590
  C      -6.646507     -4.561543      7.008615
  C      -6.869630     -5.699156      8.033734
  C      -8.129127     -6.431311      7.545701
  C      -7.988698     -6.346873      6.023170
  C      -6.859987     -2.919421      4.413236
  C      -3.817100     -2.033652     11.301770
  C      -3.625873     -3.494231     11.714522
  C      -2.696978     -4.290637     10.790603
  C      -3.232318     -4.408113      9.364530
  N      -2.391633     -5.221746      8.485259
  C      -2.520168     -6.648555      8.752714
  C      -1.529961     -7.427785      7.899961
  C      -1.722915     -7.123631      6.414068
  C      -1.772830     -5.610932      6.055341
  C      -0.349510     -4.976316      5.970602
  C      -0.344531     -3.577637      5.314020
  C       0.890872     -2.876429      5.881184
  C       0.873539     -3.315412      7.348251
  C       0.469155     -4.801231      7.292773
  C      -2.694204     -4.931733      7.085465
  H      -3.468749      4.077703     -1.983704
  H      -4.199389      4.582180     -0.444886
  H      -5.236324      4.184313     -1.829900
  H      -3.421810      2.174682     -0.338767
  H      -4.448005      1.776855     -1.713655
  H      -5.464711      2.841856      0.980432
  H      -6.481758      2.411455     -0.387531
  H      -6.526802      0.563809      1.191889
  H      -5.720878      0.064209     -0.311343
  H      -5.155669      0.508616      3.269641
  H      -4.381143      1.940218      2.537007
  H      -2.952627      0.844357      4.290655
  H      -2.177956      0.969786      2.709368
  H      -3.431593     -1.447399      4.098132
  H      -1.755328     -1.304273      3.612733
  H      -2.392224     -2.062534     -0.002702
  H      -1.014952     -3.757566      0.912965
  H      -0.684621     -2.844428      2.377580
  H       1.185954     -1.847473      1.409304
  H       0.973795     -2.849594     -0.029181
  H       0.735951     -0.107427     -0.203225
  H      -0.357778     -1.150670     -1.133797
  H      -0.877564     -0.020863      1.663035
  H      -1.881991      0.301851      0.231773
  H      -5.279593     -1.526922      2.070532
  H      -4.614677     -1.623540      0.420893
  H      -9.792872      0.718666      7.295234
  H      -8.092582      0.984564      6.859692
  H      -9.188882      2.367736      7.019831
  H     -10.496525      1.653756      5.041176
  H      -8.802761      1.820274      4.586231
  H      -9.926018     -0.213960      3.635925
  H     -10.185282     -0.845609      5.267393
  H      -7.443868     -0.245709      4.014159
  H      -7.707115     -0.870566      5.658266
  H      -9.611550     -2.250625      2.682528
  H      -8.056392     -1.552053      2.166263
  H      -8.758298     -4.026031      1.385907
  H      -7.075881     -3.673509      1.790698
  H      -7.977996     -5.782081      2.907002
  H      -9.095558     -4.771302      3.810267
  H      -8.484642     -4.275090      5.912122
  H      -5.597559     -4.502206      6.691799
  H      -6.899532     -3.581653      7.437661
  H      -6.954877     -5.333085      9.066768
  H      -6.014811     -6.395379      8.013122
  H      -9.035116     -5.890026      7.866513
  H      -8.205447     -7.462062      7.922163
  H      -8.904451     -6.619948      5.478455
  H      -7.191970     -7.039510      5.712681
  H      -6.449189     -2.586910      5.372070
  H      -6.107258     -2.637001      3.650004
  H      -4.310267     -1.945645     10.323088
  H      -4.436077     -1.492509     12.032109
  H      -2.848392     -1.513857     11.233749
  H      -4.608225     -3.995957     11.757405
  H      -3.219556     -3.530711     12.738179
  H      -1.702908     -3.812975     10.756254
  H      -2.548867     -5.294352     11.219404
  H      -3.289824     -3.405455      8.915899
  H      -4.276270     -4.798180      9.391045
  H      -3.560573     -6.994280      8.530392
  H      -2.335798     -6.836964      9.819661
  H      -0.505781     -7.184411      8.218615
  H      -1.669550     -8.507524      8.066914
  H      -2.688283     -7.552398      6.093602
  H      -0.935364     -7.632720      5.839115
  H       0.229935     -5.648985      5.315760
  H      -1.251116     -3.020478      5.596713
  H      -0.345877     -3.640049      4.217968
  H       1.803409     -3.251715      5.386483
  H       0.865353     -1.784665      5.747914
  H       0.101577     -2.742135      7.889187
  H       1.827682     -3.152429      7.870310
  H       1.365962     -5.438543      7.258148
  H      -0.113491     -5.079101      8.175667
  H      -3.731368     -5.255256      6.839582
  H      -2.676869     -3.844934      6.944871
  N      -3.974934     -3.054369      5.201775
147
Coordinates from ORCA-job /scratch/magstr/orcajob__5658528-8hxt/orca E -6408.632144301914
  N      -3.439802     -3.270357      2.317387
  C      -3.859108     -4.016158      1.110525
  C      -3.337577     -5.445500      1.094001
  N      -3.745616     -6.145313      2.309171
  C      -5.103727     -6.690006      2.288529
  C      -5.723513     -6.489275      3.665230
  N      -5.709922     -5.063972      4.026969
  Mo     -3.860591     -4.251883      4.032507
  N      -2.424356     -5.489060      4.719077
  C      -1.731845     -6.243826      3.660435
  C      -2.732627     -7.053568      2.848208
  H      -0.981008     -6.928584      4.076930
  H      -1.178720     -5.560932      2.988676
  H      -3.229281     -7.770674      3.516720
  H      -2.229819     -7.628543      2.045167
  H      -6.740243     -6.902024      3.661851
  H      -5.158685     -7.082239      4.408073
  H      -5.695225     -6.127431      1.551647
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  C      -3.834091     -2.019329     11.304629
  C      -3.679759     -3.487473     11.705690
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  H      -3.512260      4.084578     -1.974632
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  H      -6.523445      0.551517      1.223667
  H      -5.734244      0.058565     -0.290555
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147
Coordinates from ORCA-job /scratch/magstr/orcajob__5658528-8hxt/orca E -6408.632188101345
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  H      -3.661798     -5.970906      0.183020
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  H      -3.542455      4.075105     -1.988227
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  H      -6.526300      2.365322     -0.384601
  H      -6.538510      0.519914      1.200084
  H      -5.737211      0.030949     -0.309346
  H      -5.158867      0.486110      3.265545
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  H      -7.056519     -3.620342      1.782712
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  H      -4.303315     -1.914324     10.323490
  H      -4.447082     -1.475698     12.035084
  H      -2.847524     -1.523578     11.261608
  H      -4.668798     -3.972413     11.722512
  H      -3.296244     -3.547032     12.742847
  H      -1.739986     -3.833526     10.785218
  H      -2.614563     -5.303682     11.228491
  H      -3.296377     -3.397747      8.919913
  H      -4.298795     -4.787669      9.370592
  H      -3.576303     -6.987234      8.535854
  H      -2.360041     -6.830111      9.833592
  H      -0.519908     -7.185325      8.244737
  H      -1.685593     -8.506486      8.090857
  H      -2.689128     -7.558471      6.107479
  H      -0.934376     -7.639418      5.865605
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  H      -1.241426     -3.025474      5.595327
  H      -0.353602     -3.666753      4.214886
  H       1.809483     -3.287318      5.364808
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  H      -2.670836     -3.844420      6.949958
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147
Coordinates from ORCA-job /scratch/magstr/orcajob__5658528-8hxt/orca E -6408.632237134010
  N      -3.411472     -3.279226      2.318720
  C      -3.810652     -4.030206      1.108116
  C      -3.286431     -5.458067      1.102015
  N      -3.726999     -6.156469      2.306776
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  N      -5.700854     -5.057769      4.004316
  Mo     -3.843747     -4.265609      4.029901
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  C      -2.739692     -7.083569      2.860695
  H      -1.007714     -6.992030      4.117140
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  H      -2.187769     -5.437321      1.102453
  H      -3.610761     -5.982903      0.181387
  C      -4.441708      3.866810     -1.316492
  C      -4.448661      2.411693     -0.852704
  C      -5.610756      2.093547      0.087981
  C      -5.646963      0.637350      0.550917
  N      -4.445511      0.211100      1.269979
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  C      -3.016844      0.463882      3.235803
  C      -2.791407     -1.051390      3.294647
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  H      -3.598474      4.072144     -1.991969
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  H      -5.741617     -0.012019     -0.335536
  H      -5.191396      0.461751      3.242216
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  H      -2.222096      0.981392      2.682326
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  H      -9.871350     -0.149592      3.734075
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  H      -7.388907     -0.208235      4.084543
  H      -7.636295     -0.877190      5.714095
  H      -9.579909     -2.177164      2.722231
  H      -8.033759     -1.455054      2.211047
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  H      -4.686730     -3.943104     11.717142
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  H      -1.761054     -3.782370     10.773664
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  H      -3.314885     -3.384434      8.900539
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  H      -1.223023     -3.038564      5.595593
  H      -0.359721     -3.706283      4.211433
  H       1.821318     -3.352588      5.339721
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  H      -2.668637     -3.846233      6.944214
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147
Coordinates from ORCA-job /scratch/magstr/orcajob__5658528-8hxt/orca E -6408.632269743143
  N      -3.416383     -3.274292      2.318570
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  N      -3.728255     -6.152120      2.308245
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  N      -2.428984     -5.518571      4.732075
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  H      -1.007531     -6.989073      4.115392
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  H      -2.188811     -5.432127      1.105886
  H      -3.609959     -5.979098      0.182636
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  C      -5.641549      0.639391      0.529849
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  H      -3.572989      4.085093     -1.982449
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  H      -4.475128      1.751384     -1.735394
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  H      -5.204360      0.464911      3.226801
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  H      -9.892615     -0.163494      3.734547
  H     -10.141465     -0.847180      5.346913
  H      -7.410711     -0.205989      4.091440
  H      -7.658038     -0.878041      5.719554
  H      -9.587762     -2.182555      2.721909
  H      -8.042906     -1.455539      2.213668
  H      -8.722671     -3.903470      1.357260
  H      -7.043264     -3.555640      1.778048
  H      -7.933984     -5.706585      2.815679
  H      -9.069240     -4.739244      3.745442
  H      -8.484976     -4.269516      5.860646
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  H      -7.194618     -7.035154      5.654132
  H      -6.411107     -2.591862      5.382956
  H      -6.071453     -2.603497      3.660535
  H      -4.329865     -1.889327     10.287138
  H      -4.468917     -1.423972     11.992170
  H      -2.872133     -1.475193     11.212847
  H      -4.677830     -3.927426     11.718596
  H      -3.304971     -3.477676     12.728802
  H      -1.749992     -3.787629     10.777384
  H      -2.621424     -5.254969     11.235956
  H      -3.300245     -3.375583      8.904615
  H      -4.307038     -4.757814      9.369553
  H      -3.594493     -6.966115      8.557789
  H      -2.379550     -6.803826      9.855999
  H      -0.538727     -7.178333      8.270023
  H      -1.707889     -8.499041      8.132314
  H      -2.712682     -7.565321      6.138913
  H      -0.958461     -7.662871      5.897508
  H       0.227143     -5.708318      5.352801
  H      -1.199023     -3.040348      5.593620
  H      -0.348009     -3.720496      4.207789
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  H       0.215202     -2.727033      7.844063
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  H      -0.153991     -5.021400      8.197101
  H      -3.736832     -5.234379      6.848857
  H      -2.658921     -3.841477      6.944500
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147
Coordinates from ORCA-job /scratch/magstr/orcajob__5658528-8hxt/orca E -6408.632288731685
  N      -3.410801     -3.274209      2.319058
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  C      -5.730010     -6.469329      3.627818
  N      -5.696055     -5.047863      4.004248
  Mo     -3.836147     -4.263047      4.030882
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  C      -2.737222     -7.083893      2.867037
  H      -1.007766     -6.998609      4.126469
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  H      -3.591263     -5.982806      0.186679
  C      -4.435495      3.876836     -1.311915
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  C      -5.645697      0.622031      0.507940
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  N      -2.414821     -5.200655      8.507986
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  H      -3.579033      4.096828     -1.965778
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  H      -5.718351     -0.025300     -0.382171
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  H      -4.478171      1.905411      2.473238
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  H      -0.346402     -3.734424      4.211657
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  H       1.003319     -1.903182      5.647506
  H       0.264732     -2.729251      7.840180
  H       1.955559     -3.260267      7.786240
  H       1.308795     -5.538254      7.349139
  H      -0.155935     -5.010507      8.203113
  H      -3.735130     -5.223763      6.848282
  H      -2.648308     -3.838341      6.946653
  N      -3.938915     -3.062164      5.192346
147
Coordinates from ORCA-job /scratch/magstr/orcajob__5658528-8hxt/orca E -6408.632297288783
  N      -3.420336     -3.275819      2.317351
  C      -3.804474     -4.029968      1.103928
  C      -3.279635     -5.456728      1.107011
  N      -3.723222     -6.155568      2.310540
  C      -5.089043     -6.679954      2.261633
  C      -5.731684     -6.475079      3.627023
  N      -5.701042     -5.052670      4.001239
  Mo     -3.842775     -4.265322      4.028472
  N      -2.428439     -5.520103      4.735479
  C      -1.733449     -6.291365      3.691102
  C      -2.735377     -7.082482      2.864148
  H      -1.005232     -6.991093      4.122492
  H      -1.152247     -5.622704      3.027660
  H      -3.256661     -7.789092      3.525085
  H      -2.231342     -7.667366      2.068865
  H      -6.755479     -6.869000      3.602173
  H      -5.191021     -7.083059      4.375712
  H      -5.656662     -6.108059      1.513371
  H      -5.104802     -7.746168      1.960266
  H      -3.421440     -3.543032      0.195850
  H      -4.906220     -4.050286      0.996537
  H      -2.181205     -5.434308      1.115209
  H      -3.596322     -5.984097      0.184960
  C      -4.418548      3.902646     -1.274389
  C      -4.414376      2.442324     -0.827379
  C      -5.612793      2.086974      0.051935
  C      -5.640105      0.625199      0.497310
  N      -4.451445      0.206542      1.241415
  C      -4.379975      0.814760      2.567492
  C      -3.051929      0.471366      3.224686
  C      -2.817626     -1.042952      3.290222
  C      -3.131406     -1.821183      2.004381
  C      -1.941131     -1.767001      0.992167
  C      -0.757766     -2.696491      1.338662
  C       0.479603     -2.116302      0.603839
  C      -0.024091     -0.841030     -0.105135
  C      -1.238298     -0.422894      0.728516
  C      -4.425173     -1.244716      1.373886
  C      -9.089260      1.252628      6.836701
  C      -9.474906      1.196207      5.357519
  C      -9.481079     -0.217058      4.763916
  C      -8.092437     -0.852556      4.711555
  N      -8.099014     -2.219241      4.202922
  C      -8.496590     -2.290493      2.791056
  C      -8.067269     -3.634395      2.189977
  C      -8.079917     -4.716556      3.265888
  C      -7.003697     -4.438053      4.365887
  C      -7.565287     -4.872272      5.749204
  C      -6.652836     -4.571986      6.967055
  C      -6.898687     -5.712414      7.983567
  C      -8.155631     -6.434307      7.472707
  C      -7.997421     -6.336980      5.952436
  C      -6.823598     -2.895965      4.406663
  C      -3.814577     -1.943738     11.260640
  C      -3.687877     -3.407655     11.687014
  C      -2.760546     -4.242122     10.795420
  C      -3.262530     -4.359357      9.357452
  N      -2.417028     -5.195741      8.504480
  C      -2.567258     -6.616826      8.790107
  C      -1.577962     -7.419238      7.958951
  C      -1.759444     -7.139769      6.467175
  C      -1.781927     -5.632760      6.083345
  C      -0.346870     -5.025593      5.994637
  C      -0.306193     -3.645641      5.305124
  C       0.980364     -2.994454      5.814302
  C       0.984718     -3.382458      7.296328
  C       0.462918     -4.834735      7.318658
  C      -2.695105     -4.918280      7.096377
  H      -3.550644      4.134409     -1.908811
  H      -4.388326      4.580997     -0.407480
  H      -5.327120      4.141978     -1.848861
  H      -3.487241      2.218211     -0.277045
  H      -4.408882      1.780826     -1.711412
  H      -5.637766      2.756330      0.928567
  H      -6.547942      2.285459     -0.499252
  H      -6.566568      0.431580      1.088121
  H      -5.702157     -0.015174     -0.398712
  H      -5.226023      0.459066      3.204067
  H      -4.481030      1.904913      2.470975
  H      -3.045792      0.866166      4.253101
  H      -2.253251      0.992544      2.680894
  H      -3.466568     -1.440160      4.080377
  H      -1.787777     -1.259213      3.616962
  H      -2.333680     -2.073346      0.005915
  H      -0.960440     -3.736550      1.055774
  H      -0.600213     -2.696697      2.426843
  H       1.267311     -1.861636      1.328423
  H       0.919549     -2.834789     -0.102156
  H       0.743636     -0.056798     -0.172105
  H      -0.343445     -1.074685     -1.134226
  H      -0.881111      0.009344      1.675917
  H      -1.889091      0.315489      0.243432
  H      -5.279549     -1.593960      1.999774
  H      -4.569097     -1.672399      0.370044
  H      -9.753045      0.613299      7.439524
  H      -8.057773      0.911504      7.006012
  H      -9.164673      2.277515      7.228001
  H     -10.477422      1.635410      5.229883
  H      -8.787893      1.831453      4.771844
  H      -9.905300     -0.172903      3.748387
  H     -10.146020     -0.869765      5.355674
  H      -7.422560     -0.201026      4.099428
  H      -7.662098     -0.884096      5.723797
  H      -9.590132     -2.177337      2.721969
  H      -8.044943     -1.452084      2.212187
  H      -8.733016     -3.899488      1.355472
  H      -7.051804     -3.554591      1.769198
  H      -7.938974     -5.703331      2.808786
  H      -9.071428     -4.737010      3.742903
  H      -8.479295     -4.260836      5.857025
  H      -5.600838     -4.525227      6.658169
  H      -6.895372     -3.591069      7.399639
  H      -6.999940     -5.349528      9.016231
  H      -6.047254     -6.412735      7.974772
  H      -9.062827     -5.891878      7.787966
  H      -8.241549     -7.467980      7.838948
  H      -8.908709     -6.600767      5.395667
  H      -7.201490     -7.031846      5.645311
  H      -6.402993     -2.588814      5.369559
  H      -6.074736     -2.601690      3.644266
  H      -4.276967     -1.844001     10.268201
  H      -4.433549     -1.375825     11.970365
  H      -2.825927     -1.460258     11.217225
  H      -4.688162     -3.874147     11.704369
  H      -3.312924     -3.451183     12.722230
  H      -1.752139     -3.794509     10.780967
  H      -2.652961     -5.244521     11.239026
  H      -3.288447     -3.359106      8.900377
  H      -4.314680     -4.728299      9.359202
  H      -3.609381     -6.953700      8.562304
  H      -2.395938     -6.791656      9.861468
  H      -0.554143     -7.176003      8.279042
  H      -1.726192     -8.494705      8.144773
  H      -2.729277     -7.559958      6.148759
  H      -0.976165     -7.671685      5.907009
  H       0.226023     -5.722174      5.358988
  H      -1.175862     -3.040635      5.607232
  H      -0.348544     -3.731911      4.211401
  H       1.856256     -3.432401      5.304976
  H       1.009316     -1.907678      5.646003
  H       0.282518     -2.729770      7.841667
  H       1.967938     -3.275077      7.776905
  H       1.301139     -5.547126      7.350411
  H      -0.160245     -5.008193      8.201645
  H      -3.737922     -5.216409      6.845177
  H      -2.647716     -3.834023      6.942487
  N      -3.947874     -3.063714      5.189028
147
Coordinates from ORCA-job /scratch/magstr/orcajob__5658528-8hxt/orca E -6408.632314099795
  N      -3.417560     -3.277796      2.317178
  C      -3.800783     -4.032894      1.104106
  C      -3.276080     -5.459743      1.108743
  N      -3.722892     -6.157464      2.311535
  C      -5.089957     -6.677996      2.260998
  C      -5.732525     -6.472916      3.626304
  N      -5.698947     -5.050986      4.001768
  Mo     -3.839499     -4.266217      4.029175
  N      -2.427727     -5.523607      4.737085
  C      -1.734770     -6.298643      3.693946
  C      -2.738647     -7.087085      2.866851
  H      -1.009796     -7.000767      4.126930
  H      -1.150055     -5.633413      3.030458
  H      -3.262742     -7.791276      3.528169
  H      -2.235864     -7.674422      2.072620
  H      -6.757382     -6.864193      3.600628
  H      -5.193585     -7.082911      4.374590
  H      -5.655719     -6.103852      1.513036
  H      -5.108458     -7.743870      1.958469
  H      -3.417063     -3.546803      0.195999
  H      -4.902500     -4.053227      0.995838
  H      -2.177562     -5.437391      1.119428
  H      -3.590832     -5.987484      0.186281
  C      -4.436592      3.907309     -1.267442
  C      -4.419542      2.447549     -0.818859
  C      -5.624803      2.077815      0.045110
  C      -5.643714      0.614590      0.486331
  N      -4.455373      0.201053      1.233501
  C      -4.388141      0.812209      2.558344
  C      -3.061102      0.472655      3.219291
  C      -2.824768     -1.040908      3.289036
  C      -3.131788     -1.822327      2.003452
  C      -1.938501     -1.765437      0.995011
  C      -0.752468     -2.688529      1.347099
  C       0.481134     -2.111281      0.603698
  C      -0.025199     -0.835600     -0.103582
  C      -1.239290     -0.419621      0.731220
  C      -4.425059     -1.250181      1.368013
  C      -9.085860      1.253851      6.839590
  C      -9.467900      1.201090      5.359328
  C      -9.474413     -0.210880      4.762716
  C      -8.086378     -0.847984      4.712431
  N      -8.093103     -2.214119      4.202590
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  C      -7.000902     -4.435032      4.366829
  C      -7.565391     -4.870755      5.748834
  C      -6.656613     -4.570380      6.969378
  C      -6.904344     -5.711657      7.984622
  C      -8.159250     -6.434348      7.469781
  C      -7.996864     -6.336022      5.950035
  C      -6.819235     -2.893181      4.410050
  C      -3.822533     -1.944454     11.260387
  C      -3.692077     -3.408010     11.686631
  C      -2.761756     -4.240327     10.796239
  C      -3.261324     -4.358191      9.357492
  N      -2.414875     -5.195429      8.506261
  C      -2.566645     -6.616078      8.792662
  C      -1.578149     -7.420280      7.962212
  C      -1.759759     -7.142114      6.470113
  C      -1.780658     -5.635442      6.084917
  C      -0.345254     -5.029972      5.995373
  C      -0.302659     -3.650702      5.305290
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  C       0.998976     -3.391446      7.290213
  C       0.464962     -4.839565      7.319100
  C      -2.692402     -4.918912      7.097877
  H      -3.563303      4.149560     -1.890498
  H      -4.426770      4.586898     -0.401016
  H      -5.340349      4.134283     -1.854443
  H      -3.496836      2.235806     -0.256335
  H      -4.393778      1.785279     -1.701946
  H      -5.667456      2.744725      0.922942
  H      -6.555149      2.268439     -0.516916
  H      -6.571097      0.413773      1.073643
  H      -5.698626     -0.023981     -0.411459
  H      -5.235170      0.456500      3.193604
  H      -4.490683      1.902026      2.459385
  H      -3.058187      0.870233      4.246672
  H      -2.261848      0.993728      2.676071
  H      -3.476587     -1.437540      4.077033
  H      -1.795904     -1.254909      3.620440
  H      -2.326306     -2.075304      0.008019
  H      -0.952440     -3.732168      1.075411
  H      -0.592378     -2.676767      2.434767
  H       1.274673     -1.858334      1.322409
  H       0.914231     -2.831075     -0.105239
  H       0.741266     -0.050119     -0.170288
  H      -0.344981     -1.068683     -1.132649
  H      -0.882535      0.013265      1.678541
  H      -1.891736      0.317390      0.246270
  H      -5.280645     -1.601185      1.991168
  H      -4.564228     -1.679212      0.364128
  H      -9.752505      0.614690      7.439458
  H      -8.055479      0.910258      7.010803
  H      -9.160160      2.278149      7.232674
  H     -10.469589      1.641806      5.230213
  H      -8.778661      1.836776      4.776721
  H      -9.896025     -0.164029      3.746181
  H     -10.141537     -0.864018      5.351582
  H      -7.414610     -0.196424      4.102213
  H      -7.657907     -0.881183      5.725435
  H      -9.580152     -2.168031      2.717786
  H      -8.031951     -1.446095      2.212411
  H      -8.723990     -3.891971      1.353586
  H      -7.042707     -3.550162      1.770128
  H      -7.935050     -5.697734      2.807267
  H      -9.067635     -4.730057      3.740213
  H      -8.480301     -4.260322      5.854646
  H      -5.603859     -4.522887      6.663218
  H      -6.900820     -3.589862      7.401903
  H      -7.008913     -5.349491      9.017234
  H      -6.052279     -6.411266      7.977854
  H      -9.067750     -5.892829      7.782908
  H      -8.245354     -7.468373      7.835044
  H      -8.906476     -6.600151      5.390660
  H      -7.199767     -7.030294      5.644809
  H      -6.401458     -2.587727      5.374656
  H      -6.067397     -2.599212      3.650710
  H      -4.285308     -1.845927     10.267929
  H      -4.442880     -1.378194     11.970251
  H      -2.835178     -1.458375     11.216725
  H      -4.691172     -3.877100     11.702701
  H      -3.318450     -3.450701     12.722428
  H      -1.754147     -3.790804     10.783491
  H      -2.652983     -5.242633     11.239758
  H      -3.286252     -3.358163      8.899790
  H      -4.313584     -4.726885      9.357725
  H      -3.609095     -6.951820      8.564569
  H      -2.395940     -6.790375      9.864236
  H      -0.554036     -7.177664      8.281925
  H      -1.727489     -8.495391      8.149175
  H      -2.730254     -7.561285      6.152417
  H      -0.977329     -7.675503      5.910169
  H       0.227052     -5.727119      5.359634
  H      -1.167721     -3.041661      5.612356
  H      -0.351250     -3.737165      4.211828
  H       1.860620     -3.450382      5.294264
  H       1.024902     -1.919948      5.637204
  H       0.305507     -2.731554      7.838005
  H       1.985753     -3.291191      7.765022
  H       1.296552     -5.559377      7.356178
  H      -0.161247     -5.003186      8.201922
  H      -3.735784     -5.215467      6.847131
  H      -2.643401     -3.834850      6.943238
  N      -3.942897     -3.063874      5.189239
147
Coordinates from ORCA-job /scratch/magstr/orcajob__5658528-8hxt/orca E -6408.632323812538
  N      -3.419826     -3.278419      2.317611
  C      -3.803567     -4.034238      1.105270
  C      -3.279280     -5.461356      1.110066
  N      -3.724744     -6.158234      2.313547
  C      -5.092194     -6.677692      2.265449
  C      -5.731758     -6.471943      3.632014
  N      -5.697619     -5.049796      4.006290
  Mo     -3.837840     -4.265490      4.031005
  N      -2.426021     -5.523700      4.737498
  C      -1.734760     -6.299249      3.693444
  C      -2.740244     -7.087820      2.868205
  H      -1.009414     -7.001464      4.125610
  H      -1.150813     -5.634621      3.028970
  H      -3.263495     -7.791415      3.530825
  H      -2.238773     -7.675848      2.073728
  H      -6.756636     -6.863345      3.608949
  H      -5.190951     -7.081267      4.379475
  H      -5.659064     -6.103223      1.518599
  H      -5.112100     -7.743604      1.962989
  H      -3.419997     -3.548853      0.196775
  H      -4.905357     -4.054239      0.997560
  H      -2.180679     -5.439290      1.118931
  H      -3.595501     -5.989354      0.188266
  C      -4.442826      3.915276     -1.262495
  C      -4.410946      2.458401     -0.805474
  C      -5.628715      2.073322      0.033955
  C      -5.642361      0.608361      0.469553
  N      -4.457139      0.197602      1.222538
  C      -4.393299      0.814180      2.544880
  C      -3.068937      0.475045      3.211490
  C      -2.834662     -1.038330      3.286793
  C      -3.135391     -1.823009      2.001874
  C      -1.939629     -1.766069      0.995890
  C      -0.752451     -2.685349      1.352448
  C       0.479019     -2.111745      0.602850
  C      -0.028486     -0.836506     -0.105040
  C      -1.241587     -0.420094      0.730766
  C      -4.427411     -1.253352      1.362010
  C      -9.078397      1.262839      6.831235
  C      -9.462994      1.206829      5.351775
  C      -9.471026     -0.206458      4.758351
  C      -8.083469     -0.844627      4.708183
  N      -8.090698     -2.211571      4.200998
  C      -8.482059     -2.283584      2.787762
  C      -8.055683     -3.630641      2.191404
  C      -8.073754     -4.710112      3.270247
  C      -6.999149     -4.432808      4.371242
  C      -7.564115     -4.865745      5.754044
  C      -6.656365     -4.563746      6.974839
  C      -6.904961     -5.703986      7.991236
  C      -8.159787     -6.426791      7.476502
  C      -7.995840     -6.330768      5.956863
  C      -6.817240     -2.890841      4.411027
  C      -3.843197     -1.963758     11.268793
  C      -3.694575     -3.426114     11.692663
  C      -2.758613     -4.247670     10.798432
  C      -3.259958     -4.366902      9.360412
  N      -2.411761     -5.200670      8.507486
  C      -2.560109     -6.621955      8.791721
  C      -1.570228     -7.422906      7.959714
  C      -1.753126     -7.143033      6.468000
  C      -1.777827     -5.635890      6.084791
  C      -0.344204     -5.027150      5.994934
  C      -0.305114     -3.646210      5.308629
  C       0.991347     -3.004994      5.804996
  C       1.007555     -3.392565      7.287260
  C       0.468038     -4.838954      7.317649
  C      -2.690748     -4.923052      7.099633
  H      -3.558868      4.169660     -1.865338
  H      -4.466592      4.599499     -0.400027
  H      -5.335591      4.122884     -1.873014
  H      -3.497244      2.265504     -0.221813
  H      -4.354104      1.791673     -1.683650
  H      -5.695409      2.736920      0.912744
  H      -6.549957      2.256458     -0.545309
  H      -6.572673      0.401397      1.050305
  H      -5.688194     -0.027431     -0.430701
  H      -5.243295      0.462808      3.178616
  H      -4.493058      1.903823      2.441172
  H      -3.069160      0.875961      4.237573
  H      -2.267164      0.993495      2.669474
  H      -3.491856     -1.432337      4.071724
  H      -1.808069     -1.252998      3.624960
  H      -2.324433     -2.079375      0.008849
  H      -0.951132     -3.731321      1.088677
  H      -0.591273     -2.665439      2.439692
  H       1.276730     -1.859444      1.317075
  H       0.906968     -2.833516     -0.107205
  H       0.737593     -0.050763     -0.172940
  H      -0.349136     -1.070647     -1.133534
  H      -0.884125      0.013173      1.677702
  H      -1.894570      0.316418      0.245781
  H      -5.284519     -1.602179      1.984352
  H      -4.564093     -1.685270      0.359149
  H      -9.744543      0.625660      7.433737
  H      -8.048008      0.918769      7.001384
  H      -9.151162      2.288119      7.221998
  H     -10.464812      1.647463      5.223354
  H      -8.774543      1.841002      4.766599
  H      -9.893658     -0.161400      3.742140
  H     -10.137853     -0.857857      5.349451
  H      -7.411571     -0.194447      4.096568
  H      -7.654255     -0.876607      5.720915
  H      -9.574729     -2.165628      2.713393
  H      -8.023804     -1.448536      2.209310
  H      -8.720462     -3.896041      1.356245
  H      -7.038672     -3.555678      1.772756
  H      -7.935206     -5.698737      2.815864
  H      -9.065769     -4.726138      3.746118
  H      -8.479112     -4.255224      5.858459
  H      -5.603332     -4.516729      6.669414
  H      -6.900825     -3.582757      7.406070
  H      -7.009954     -5.340787      9.023438
  H      -6.053194     -6.403955      7.985486
  H      -9.068244     -5.884314      7.788096
  H      -8.246706     -7.460268      7.843094
  H      -8.904912     -6.595548      5.396923
  H      -7.198563     -7.025526      5.653457
  H      -6.399606     -2.583273      5.374971
  H      -6.065374     -2.599071      3.650985
  H      -4.312783     -1.869281     10.279126
  H      -4.465421     -1.404998     11.982901
  H      -2.861472     -1.466933     11.219670
  H      -4.688397     -3.906210     11.711769
  H      -3.317027     -3.465864     12.727206
  H      -1.755100     -3.789112     10.784717
  H      -2.640056     -5.249908     11.239542
  H      -3.289598     -3.366740      8.903233
  H      -4.310752     -4.739677      9.362424
  H      -3.601843     -6.959597      8.563154
  H      -2.388824     -6.797599      9.862978
  H      -0.546501     -7.178733      8.279462
  H      -1.717502     -8.498533      8.145222
  H      -2.722849     -7.563796      6.150127
  H      -0.969800     -7.673734      5.906878
  H       0.228906     -5.720943      5.356059
  H      -1.167830     -3.037508      5.622497
  H      -0.359556     -3.729795      4.215286
  H       1.857921     -3.450000      5.285997
  H       1.027584     -1.918415      5.636758
  H       0.320452     -2.730548      7.840302
  H       1.997752     -3.296851      7.755830
  H       1.296624     -5.562163      7.354879
  H      -0.158309     -4.999967      8.200858
  H      -3.733541     -5.222087      6.848998
  H      -2.644858     -3.838724      6.946432
  N      -3.938856     -3.062637      5.190977
147
Coordinates from ORCA-job /scratch/magstr/orcajob__5658528-8hxt/orca E -6408.632327560031
  N      -3.419118     -3.279966      2.317349
  C      -3.802754     -4.035794      1.105015
  C      -3.278788     -5.463017      1.109840
  N      -3.725047     -6.159496      2.313245
  C      -5.092659     -6.678427      2.264859
  C      -5.732265     -6.472536      3.631465
  N      -5.698139     -5.050386      4.005704
  Mo     -3.838192     -4.266512      4.030782
  N      -2.426705     -5.524750      4.737622
  C      -1.735524     -6.300460      3.693676
  C      -2.741075     -7.089141      2.868701
  H      -1.010182     -7.002589      4.125950
  H      -1.151582     -5.635918      3.029081
  H      -3.264610     -7.792228      3.531611
  H      -2.239530     -7.677681      2.074639
  H      -6.757150     -6.863945      3.608435
  H      -5.191455     -7.081784      4.378960
  H      -5.659298     -6.103520      1.518206
  H      -5.113002     -7.744279      1.962124
  H      -3.419003     -3.550500      0.196550
  H      -4.904512     -4.055684      0.997058
  H      -2.180177     -5.441119      1.118915
  H      -3.594957     -5.990982      0.187986
  C      -4.449080      3.919043     -1.255983
  C      -4.409076      2.464101     -0.793461
  C      -5.630389      2.072706      0.037834
  C      -5.641753      0.606525      0.469262
  N      -4.456947      0.195810      1.222569
  C      -4.392596      0.813235      2.544415
  C      -3.068723      0.473144      3.211717
  C      -2.835328     -1.040242      3.287062
  C      -3.135057     -1.824528      2.001676
  C      -1.939086     -1.767082      0.996054
  C      -0.752660     -2.687734      1.351738
  C       0.479562     -2.114052      0.603436
  C      -0.026425     -0.836968     -0.102422
  C      -1.240237     -0.421085      0.732737
  C      -4.427239     -1.255138      1.361850
  C      -9.080484      1.262329      6.830239
  C      -9.463551      1.206541      5.350364
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  C      -8.083930     -0.845019      4.707556
  N      -8.090831     -2.211777      4.199791
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  C      -8.054944     -3.630433      2.189936
  C      -8.073793     -4.709998      3.268784
  C      -6.999481     -4.433029      4.370193
  C      -7.564436     -4.865537      5.753065
  C      -6.657422     -4.561163      6.973659
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  C      -8.159061     -6.425626      7.476637
  C      -7.993615     -6.331144      5.957056
  C      -6.817352     -2.891016      4.409998
  C      -3.839300     -1.959897     11.265940
  C      -3.694709     -3.422298     11.690958
  C      -2.759839     -4.246587     10.798290
  C      -3.261043     -4.366465      9.360294
  N      -2.412245     -5.199995      8.507656
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  C      -1.569048     -7.421874      7.960906
  C      -1.752888     -7.143202      6.469099
  C      -1.778534     -5.636320      6.084964
  C      -0.345181     -5.027252      5.994492
  C      -0.305935     -3.647028      5.306839
  C       0.992965     -3.007849      5.799497
  C       1.011392     -3.393021      7.282448
  C       0.467070     -4.837656      7.316976
  C      -2.691767     -4.923478      7.099632
  H      -3.561041      4.179239     -1.850298
  H      -4.488403      4.605988     -0.396252
  H      -5.337080      4.116374     -1.876767
  H      -3.498324      2.280597     -0.202077
  H      -4.339851      1.794393     -1.668429
  H      -5.704552      2.733982      0.917727
  H      -6.548965      2.253849     -0.546316
  H      -6.572663      0.396622      1.048144
  H      -5.684992     -0.026867     -0.432809
  H      -5.243364      0.463694      3.178113
  H      -4.490628      1.902977      2.439838
  H      -3.069022      0.874169      4.237752
  H      -2.266415      0.991085      2.670004
  H      -3.493948     -1.434289      4.070802
  H      -1.809273     -1.255690      3.626266
  H      -2.324008     -2.078960      0.008622
  H      -0.951693     -3.733222      1.086195
  H      -0.591978     -2.669301      2.439136
  H       1.277666     -1.863999      1.318054
  H       0.906629     -2.835052     -0.107940
  H       0.740251     -0.051584     -0.167944
  H      -0.346036     -1.068946     -1.131710
  H      -0.883508      0.011109      1.680449
  H      -1.892385      0.316184      0.247773
  H      -5.284398     -1.604373      1.983991
  H      -4.563499     -1.686642      0.358727
  H      -9.747402      0.625230      7.431979
  H      -8.050313      0.918086      7.001356
  H      -9.153540      2.287605      7.220968
  H     -10.465116      1.647460      5.220910
  H      -8.774226      1.840516      4.766001
  H      -9.893271     -0.161343      3.740242
  H     -10.138737     -0.858059      5.347349
  H      -7.411404     -0.194658      4.096800
  H      -7.655530     -0.877593      5.720616
  H      -9.573758     -2.164638      2.711100
  H      -8.021925     -1.448384      2.208340
  H      -8.719361     -3.895697      1.354447
  H      -7.037649     -3.555732      1.771873
  H      -7.935544     -5.698740      2.814595
  H      -9.065935     -4.725664      3.744437
  H      -8.480454     -4.256442      5.856714
  H      -5.604244     -4.514978      6.668438
  H      -6.901829     -3.579307      7.402910
  H      -7.014310     -5.334070      9.023278
  H      -6.053335     -6.397962      7.989963
  H      -9.069039     -5.884726      7.786524
  H      -8.244215     -7.458850      7.844373
  H      -8.901621     -6.598276      5.396463
  H      -7.194651     -7.024631      5.655250
  H      -6.399746     -2.583509      5.373966
  H      -6.065617     -2.599272      3.649793
  H      -4.308104     -1.864991     10.275907
  H      -4.460478     -1.399108     11.979358
  H      -2.856280     -1.465615     11.216880
  H      -4.689788     -3.899924     11.708973
  H      -3.318618     -3.462457     12.726022
  H      -1.755411     -3.790013     10.784490
  H      -2.643496     -5.248508     11.240720
  H      -3.291520     -3.366426      8.902858
  H      -4.311489     -4.740262      9.362469
  H      -3.600780     -6.959959      8.564854
  H      -2.387317     -6.796113      9.864120
  H      -0.545353     -7.176637      8.280007
  H      -1.715428     -8.497489      8.147256
  H      -2.722554     -7.564668      6.151941
  H      -0.969465     -7.673770      5.907994
  H       0.228261     -5.721425      5.356281
  H      -1.166803     -3.036692      5.622399
  H      -0.363223     -3.731685      4.213686
  H       1.857304     -3.455695      5.279236
  H       1.031298     -1.921593      5.629548
  H       0.327946     -2.727711      7.836025
  H       2.003115     -3.299727      7.748291
  H       1.293025     -5.563704      7.357249
  H      -0.160627     -4.993886      8.200146
  H      -3.734344     -5.223685      6.849475
  H      -2.646873     -3.839243      6.945584
  N      -3.939033     -3.063665      5.190646
147
Coordinates from ORCA-job /scratch/magstr/orcajob__5658528-8hxt/orca E -6408.632327883545
  N      -3.420962     -3.277760      2.317909
  C      -3.806117     -4.033259      1.105809
  C      -3.281947     -5.460445      1.108984
  N      -3.725932     -6.157387      2.312935
  C      -5.093086     -6.677609      2.266428
  C      -5.731230     -6.472131      3.633885
  N      -5.698478     -5.049881      4.007806
  Mo     -3.839123     -4.264527      4.031474
  N      -2.426344     -5.522045      4.736548
  C      -1.734874     -6.295629      3.691332
  C      -2.740074     -7.085707      2.867239
  H      -1.007410     -6.996433      4.122202
  H      -1.153265     -5.629331      3.026394
  H      -3.261730     -7.789815      3.530509
  H      -2.238384     -7.673212      2.072471
  H      -6.755541     -6.865160      3.612359
  H      -5.188476     -7.080255      4.380863
  H      -5.661308     -6.103032      1.520743
  H      -5.112922     -7.743452      1.963616
  H      -3.423899     -3.547358      0.196987
  H      -4.908000     -4.053477      0.999472
  H      -2.183369     -5.438556      1.115690
  H      -3.599976     -5.987962      0.187491
  C      -4.444114      3.913111     -1.271640
  C      -4.404818      2.460826     -0.800766
  C      -5.624763      2.076174      0.035660
  C      -5.639913      0.610881      0.469839
  N      -4.455564      0.198563      1.222807
  C      -4.389335      0.817347      2.543807
  C      -3.066199      0.474995      3.211672
  C      -2.835350     -1.038761      3.287240
  C      -3.135738     -1.822670      2.001799
  C      -1.940403     -1.766564      0.995250
  C      -0.755100     -2.689559      1.349692
  C       0.478661     -2.115384      0.604062
  C      -0.026500     -0.839165     -0.103542
  C      -1.239747     -0.421518      0.731589
  C      -4.427998     -1.252184      1.363094
  C      -9.079233      1.266510      6.827377
  C      -9.463828      1.207761      5.348009
  C      -9.472263     -0.206674      4.757202
  C      -8.084923     -0.845193      4.708453
  N      -8.092125     -2.212551      4.202024
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  C      -8.074921     -4.711511      3.272770
  C      -6.999695     -4.433251      4.373131
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  C      -6.902707     -5.697475      7.995814
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  C      -7.990569     -6.331260      5.961710
  C      -6.818220     -2.891054      4.411897
  C      -3.844964     -1.970706     11.269996
  C      -3.697593     -3.433365     11.693269
  C      -2.761823     -4.254801     10.798973
  C      -3.263943     -4.373641      9.361220
  N      -2.413723     -5.203996      8.506809
  C      -2.557971     -6.626067      8.789576
  C      -1.565919     -7.423218      7.956653
  C      -1.749279     -7.142140      6.465291
  C      -1.778244     -5.634644      6.083751
  C      -0.346053     -5.022668      5.994480
  C      -0.308936     -3.641054      5.309357
  C       0.989056     -3.000837      5.803148
  C       1.007759     -3.388503      7.285464
  C       0.466161     -4.834140      7.317231
  C      -2.693677     -4.925698      7.099235
  H      -3.555651      4.169821     -1.866806
  H      -4.484069      4.604786     -0.415745
  H      -5.331738      4.107028     -1.893982
  H      -3.492795      2.279587     -0.210546
  H      -4.338548      1.785654     -1.671712
  H      -5.692969      2.739669      0.914276
  H      -6.544799      2.259265     -0.545595
  H      -6.570999      0.404686      1.049786
  H      -5.685320     -0.023922     -0.431103
  H      -5.240976      0.470820      3.178011
  H      -4.484462      1.907218      2.437885
  H      -3.066033      0.876124      4.237637
  H      -2.262954      0.991564      2.670156
  H      -3.495642     -1.431815      4.070098
  H      -1.810106     -1.256179      3.627602
  H      -2.326830     -2.077591      0.008144
  H      -0.954944     -3.733880      1.080397
  H      -0.595537     -2.674475      2.437320
  H       1.274782     -1.863869      1.320427
  H       0.908254     -2.836551     -0.105606
  H       0.740707     -0.054417     -0.170509
  H      -0.346701     -1.072524     -1.132343
  H      -0.882177      0.010235      1.679152
  H      -1.891023      0.316535      0.246681
  H      -5.284706     -1.599929      1.986698
  H      -4.565962     -1.684056      0.360353
  H      -9.745272      0.630350      7.431064
  H      -8.048741      0.923013      6.997956
  H      -9.152326      2.292517      7.216158
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  H      -8.775014      1.840491      4.761722
  H      -9.894702     -0.163105      3.740856
  H     -10.139340     -0.856779      5.349396
  H      -7.412337     -0.195684      4.096849
  H      -7.656303     -0.876810      5.721447
  H      -9.575639     -2.166662      2.713791
  H      -8.023906     -1.450905      2.209903
  H      -8.721871     -3.899013      1.358162
  H      -7.040000     -3.558344      1.774303
  H      -7.936965     -5.700753      2.819694
  H      -9.066699     -4.726890      3.749253
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  H      -5.601991     -4.513409      6.670201
  H      -6.899507     -3.577752      7.404951
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  H      -6.049088     -6.395149      7.993902
  H      -9.065315     -5.884905      7.791573
  H      -8.238828     -7.458142      7.849869
  H      -8.898637     -6.599556      5.401759
  H      -7.190945     -7.023901      5.659711
  H      -6.400136     -2.582861      5.375420
  H      -6.067180     -2.599284      3.650927
  H      -4.315301     -1.875526     10.280726
  H      -4.466034     -1.411739     11.984917
  H      -2.862798     -1.474811     11.220070
  H      -4.691881     -3.912692     11.711017
  H      -3.320927     -3.474281     12.728066
  H      -1.758133     -3.796647     10.785145
  H      -2.643576     -5.257099     11.240057
  H      -3.297329     -3.373006      8.905365
  H      -4.313359     -4.750279      9.363747
  H      -3.598746     -6.966428      8.560622
  H      -2.386041     -6.802484      9.860583
  H      -0.542834     -7.176974      8.276853
  H      -1.710614     -8.499443      8.140856
  H      -2.717625     -7.565448      6.146519
  H      -0.964016     -7.669686      5.903913
  H       0.228539     -5.714714      5.355024
  H      -1.170700     -3.032540      5.625887
  H      -0.366340     -3.724158      4.216113
  H       1.854025     -3.446827      5.282379
  H       1.025883     -1.914265      5.634957
  H       0.322784     -2.725534      7.839922
  H       1.999169     -3.294153      7.751758
  H       1.293591     -5.558617      7.355635
  H      -0.161022     -4.993424      8.200202
  H      -3.735292     -5.228619      6.848061
  H      -2.651553     -3.841156      6.946833
  N      -3.939774     -3.062449      5.192034
147
Coordinates from ORCA-job /scratch/magstr/orcajob__5658528-8hxt/orca E -6408.632328925579
  N      -3.421370     -3.277852      2.317592
  C      -3.805431     -4.033690      1.105333
  C      -3.281261     -5.460816      1.109265
  N      -3.725517     -6.157569      2.313246
  C      -5.092722     -6.677759      2.266535
  C      -5.731328     -6.471923      3.633719
  N      -5.698391     -5.049669      4.007726
  Mo     -3.838940     -4.264653      4.031346
  N      -2.426078     -5.522032      4.736707
  C      -1.734531     -6.295788      3.691724
  C      -2.739685     -7.085908      2.867620
  H      -1.007109     -6.996570      4.122718
  H      -1.152797     -5.629529      3.026774
  H      -3.261458     -7.789924      3.530898
  H      -2.238002     -7.673522      2.072901
  H      -6.755676     -6.864807      3.611896
  H      -5.188930     -7.080111      4.380926
  H      -5.660608     -6.103352      1.520445
  H      -5.112495     -7.743678      1.964063
  H      -3.422352     -3.548029      0.196721
  H      -4.907224     -4.053936      0.998090
  H      -2.182702     -5.438947      1.116463
  H      -3.598816     -5.988584      0.187746
  C      -4.442657      3.915005     -1.268043
  C      -4.402809      2.462441     -0.798050
  C      -5.625812      2.074919      0.032560
  C      -5.640033      0.609356      0.465930
  N      -4.456550      0.197830      1.220767
  C      -4.392097      0.816791      2.541733
  C      -3.069428      0.475260      3.210920
  C      -2.837686     -1.038384      3.286872
  C      -3.136593     -1.822727      2.001363
  C      -1.940513     -1.766321      0.995878
  C      -0.755279     -2.689026      1.351152
  C       0.478191     -2.116068      0.604132
  C      -0.026033     -0.838507     -0.101850
  C      -1.239609     -0.421227      0.733029
  C      -4.428532     -1.252789      1.361354
  C      -9.081815      1.263775      6.830145
  C      -9.465455      1.206474      5.350470
  C      -9.472902     -0.207343      4.758152
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  N      -8.091967     -2.212337      4.202311
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  C      -8.075022     -4.711080      3.272585
  C      -6.999589     -4.432843      4.372853
  C      -7.562813     -4.864868      5.756470
  C      -6.654451     -4.559569      6.975831
  C      -6.902703     -5.696862      7.995739
  C      -8.155103     -6.424301      7.481425
  C      -7.990803     -6.330604      5.961660
  C      -6.817903     -2.890676      4.411624
  C      -3.844557     -1.968296     11.268302
  C      -3.698530     -3.430945     11.692258
  C      -2.762869     -4.253374     10.798606
  C      -3.264453     -4.372516      9.360675
  N      -2.414079     -5.203202      8.506776
  C      -2.558621     -6.625186      8.789854
  C      -1.566506     -7.422618      7.957295
  C      -1.749965     -7.142089      6.465887
  C      -1.778143     -5.634700      6.083971
  C      -0.345627     -5.023462      5.994744
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  C       0.993314     -3.004999      5.800582
  C       1.014282     -3.392061      7.283068
  C       0.466742     -4.835538      7.317405
  C      -2.693325     -4.924965      7.099058
  H      -3.552062      4.173929     -1.859044
  H      -4.487676      4.605918     -0.411770
  H      -5.327966      4.107786     -1.894024
  H      -3.493084      2.282467     -0.203933
  H      -4.331257      1.788034     -1.669196
  H      -5.699522      2.737907      0.911131
  H      -6.543474      2.256253     -0.552977
  H      -6.572030      0.401683      1.043840
  H      -5.683010     -0.024900     -0.435525
  H      -5.244062      0.469842      3.175274
  H      -4.487799      1.906572      2.435506
  H      -3.070614      0.876413      4.236881
  H      -2.265907      0.992296      2.670262
  H      -3.498185     -1.431793      4.069362
  H      -1.812595     -1.255137      3.628049
  H      -2.326164     -2.077204      0.008370
  H      -0.955516     -3.733763      1.083940
  H      -0.595031     -2.672041      2.438699
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  H       0.905454     -2.837330     -0.106845
  H       0.741640     -0.054103     -0.167313
  H      -0.345763     -1.070163     -1.131181
  H      -0.882486      0.010026      1.680994
  H      -1.890557      0.317154      0.248182
  H      -5.285622     -1.600770      1.984316
  H      -4.565821     -1.684845      0.358579
  H      -9.747919      0.626631      7.432724
  H      -8.051275      0.920575      7.001040
  H      -9.155619      2.289315      7.220031
  H     -10.467243      1.646818      5.220927
  H      -8.776573      1.840139      4.765277
  H      -9.894894     -0.162967      3.741666
  H     -10.139997     -0.858384      5.349303
  H      -7.412855     -0.195103      4.098219
  H      -7.656874     -0.876980      5.722470
  H      -9.575689     -2.165961      2.714276
  H      -8.023957     -1.450299      2.210288
  H      -8.722594     -3.898256      1.358358
  H      -7.040615     -3.557727      1.773896
  H      -7.936961     -5.700194      2.819299
  H      -9.066790     -4.726704      3.749109
  H      -8.479016     -4.256232      5.861040
  H      -5.601553     -4.513865      6.669672
  H      -6.898353     -3.577257      7.404341
  H      -7.010665     -5.330160      9.026382
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  H      -9.065361     -5.884041      7.791548
  H      -8.239061     -7.457330      7.849962
  H      -8.898957     -6.598766      5.401794
  H      -7.191308     -7.023423      5.659637
  H      -6.399483     -2.582523      5.375027
  H      -6.067162     -2.598744      3.650402
  H      -4.313730     -1.873108     10.278500
  H      -4.466100     -1.408671     11.982313
  H      -2.862025     -1.473020     11.219402
  H      -4.693145     -3.909559     11.709871
  H      -3.322232     -3.471653     12.727180
  H      -1.758939     -3.795754     10.784937
  H      -2.645276     -5.255570     11.240105
  H      -3.297390     -3.372007      8.904560
  H      -4.313985     -4.748816      9.362853
  H      -3.599399     -6.965498      8.560857
  H      -2.386898     -6.801337      9.860938
  H      -0.543453     -7.176068      8.277343
  H      -1.711025     -8.498795      8.141940
  H      -2.718547     -7.565114      6.147437
  H      -0.965037     -7.670234      5.904577
  H       0.228574     -5.715722      5.355152
  H      -1.167032     -3.031579      5.628607
  H      -0.367627     -3.724737      4.216615
  H       1.855991     -3.453464      5.278108
  H       1.032757     -1.918608      5.631866
  H       0.333669     -2.725775      7.838905
  H       2.007311     -3.301501      7.746635
  H       1.290991     -5.563497      7.357995
  H      -0.161742     -4.990480      8.200283
  H      -3.735050     -5.227098      6.847542
  H      -2.650303     -3.840453      6.946514
  N      -3.939496     -3.062400      5.191722
147
Coordinates from ORCA-job /scratch/magstr/orcajob__5658528-8hxt/orca E -6408.632328961737
  N      -3.421038     -3.278117      2.317374
  C      -3.805184     -4.034047      1.105198
  C      -3.281143     -5.461208      1.109345
  N      -3.725327     -6.157740      2.313492
  C      -5.092562     -6.677859      2.266915
  C      -5.731237     -6.471824      3.634035
  N      -5.698151     -5.049583      4.008030
  Mo     -3.838656     -4.264632      4.031405
  N      -2.425743     -5.521938      4.736774
  C      -1.734273     -6.295873      3.691879
  C      -2.739483     -7.086064      2.867891
  H      -1.006826     -6.996598      4.122909
  H      -1.152529     -5.629734      3.026824
  H      -3.261267     -7.789981      3.531272
  H      -2.237886     -7.673794      2.073206
  H      -6.755616     -6.864614      3.612090
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  H      -5.660390     -6.103495      1.520732
  H      -5.112415     -7.743820      1.964628
  H      -3.422071     -3.548503      0.196548
  H      -4.906987     -4.054248      0.997971
  H      -2.182573     -5.439515      1.116448
  H      -3.598817     -5.989088      0.187941
  C      -4.441829      3.914976     -1.267457
  C      -4.403294      2.461875     -0.798991
  C      -5.625590      2.075116      0.033040
  C      -5.640149      0.609536      0.466480
  N      -4.456492      0.197715      1.220959
  C      -4.391750      0.816436      2.542006
  C      -3.068893      0.474909      3.210781
  C      -2.837177     -1.038741      3.286593
  C      -3.136382     -1.822995      2.001089
  C      -1.940558     -1.766521      0.995436
  C      -0.755160     -2.689024      1.350619
  C       0.478014     -2.116168      0.603052
  C      -0.026384     -0.838567     -0.102706
  C      -1.239848     -0.421365      0.732367
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  C      -9.083251      1.262436      6.831582
  C      -9.465699      1.206181      5.351558
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  N      -8.091880     -2.212222      4.202555
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  C      -6.999410     -4.432616      4.372815
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  C      -7.990965     -6.330462      5.961399
  C      -6.817754     -2.890489      4.411741
  C      -3.846924     -1.968366     11.268132
  C      -3.700108     -3.430974     11.692030
  C      -2.763712     -4.252814     10.798509
  C      -3.265002     -4.372526      9.360518
  N      -2.413975     -5.202824      8.506845
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  C      -1.565655     -7.422036      7.957586
  C      -1.749386     -7.141840      6.466147
  C      -1.777787     -5.634504      6.084063
  C      -0.345378     -5.023093      5.994809
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  C       0.994563     -3.005718      5.799316
  C       1.016850     -3.392572      7.281864
  C       0.467034     -4.835235      7.317411
  C      -2.693078     -4.924788      7.099063
  H      -3.551960      4.173286     -1.859804
  H      -4.484207      4.605013     -0.410330
  H      -5.328094      4.109758     -1.891466
  H      -3.492944      2.280049     -0.206433
  H      -4.333962      1.788285     -1.670969
  H      -5.697870      2.738153      0.911700
  H      -6.543785      2.256941     -0.551498
  H      -6.571983      0.402044      1.044654
  H      -5.683620     -0.024644     -0.435008
  H      -5.243423      0.469206      3.175796
  H      -4.487683      1.906226      2.436014
  H      -3.069886      0.875997      4.236775
  H      -2.265445      0.991949      2.669985
  H      -3.497470     -1.432244      4.069215
  H      -1.812016     -1.255507      3.627522
  H      -2.326362     -2.077483      0.008009
  H      -0.955457     -3.733869      1.083898
  H      -0.594462     -2.671512      2.438081
  H       1.275993     -1.866754      1.318042
  H       0.904920     -2.837496     -0.108081
  H       0.741261     -0.054150     -0.168299
  H      -0.346341     -1.070100     -1.132004
  H      -0.882650      0.010025      1.680245
  H      -1.890960      0.316905      0.247570
  H      -5.285324     -1.601031      1.984621
  H      -4.566144     -1.684897      0.358645
  H      -9.749971      0.625036      7.433210
  H      -8.052922      0.918917      7.003112
  H      -9.157157      2.287738      7.222077
  H     -10.467306      1.646786      5.221501
  H      -8.776258      1.840134      4.767329
  H      -9.894229     -0.162178      3.741563
  H     -10.140431     -0.858611      5.348570
  H      -7.412538     -0.195010      4.099270
  H      -7.657324     -0.877253      5.723225
  H      -9.575457     -2.165734      2.714387
  H      -8.023825     -1.449635      2.210737
  H      -8.721781     -3.897442      1.358070
  H      -7.039953     -3.556724      1.774083
  H      -7.936180     -5.699700      2.818732
  H      -9.066459     -4.726637      3.748450
  H      -8.479455     -4.256178      5.860412
  H      -5.602268     -4.513454      6.670261
  H      -6.899442     -3.576753      7.404141
  H      -7.012600     -5.329326      9.026450
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  H      -8.239895     -7.457007      7.849725
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  H      -6.399343     -2.582411      5.375179
  H      -6.067041     -2.598385      3.650563
  H      -4.315735     -1.873409     10.278147
  H      -4.469172     -1.409202     11.981901
  H      -2.864706     -1.472429     11.219755
  H      -4.694427     -3.910179     11.709410
  H      -3.323995     -3.471488     12.727022
  H      -1.760140     -3.794411     10.784889
  H      -2.645318     -5.254890     11.240073
  H      -3.298519     -3.372120      8.904228
  H      -4.314287     -4.749478      9.362593
  H      -3.598722     -6.965464      8.561087
  H      -2.386300     -6.800778      9.861171
  H      -0.542674     -7.174991      8.277485
  H      -1.709674     -8.498244      8.142454
  H      -2.717939     -7.565106      6.147945
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  H      -1.166008     -3.030706      5.629959
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  H       1.034803     -1.919391      5.630414
  H       0.338073     -2.725026      7.838406
  H       2.010629     -3.303440      7.744080
  H       1.290018     -5.564554      7.358963
  H      -0.162020     -4.988367      8.200221
  H      -3.734719     -5.227059      6.847420
  H      -2.650132     -3.840278      6.946430
  N      -3.939038     -3.062201      5.191643
